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NCID-ZINC05105122

MMsINC code: MMs02441410

Type: Ionized
Formula: C₂₈H₃₂NO+

SMILES:

O(C(C1[NH+](C1c1ccccc1)C1CCCCC1)(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C28H31NO/c1-30-28(23-16-8-3-9-17-23,24-18-10-4-11-19-24)27-26(22-14-6-2-7-15-22)29(27)25-20-12-5-13-21-25/h2-4,6-11,14-19,25-27H,5,12-13,20-21H2,1H3/p+1/t26-,27-,29+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.664 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 398.57 g/mol	logS: -6.53036	SlogP: 5.3247	Reactive groups: 1

Topological Properties
Globularity: 0.364648	Sterimol/B1: 2.09316	Sterimol/B2: 6.92061	Sterimol/B3: 7.76234
Sterimol/B4: 8.61788	Sterimol/L: 13.6491

Surface and Volume Properties
Accessible surface: 656.04	Positive charged surface: 460.631	Negative charged surface: 195.409	Volume: 432.75
Hydrophobic surface: 655.835	Hydrophilic surface: 0.20499999999993

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs02441409
NCID-ZINC05105122