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NCID-ZINC05552626

MMsINC code: MMs02474662

Type: Ionized
Formula: C₂₃H₂₈N₃O₂+

SMILES:

O=C1NCCCN2CC(CC[NH2+]C(C1)c1ccccc1)c1c(cccc1)C2=O

InChI:

InChI=1/C23H27N3O2/c27-22-15-21(17-7-2-1-3-8-17)24-13-11-18-16-26(14-6-12-25-22)23(28)20-10-5-4-9-19(18)20/h1-5,7-10,18,21,24H,6,11-16H2,(H,25,27)/p+1/t18-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6906 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 378.496 g/mol	logS: -3.60077	SlogP: 1.9263	Reactive groups: 0

Topological Properties
Globularity: 0.129906	Sterimol/B1: 3.04996	Sterimol/B2: 4.02781	Sterimol/B3: 5.53311
Sterimol/B4: 7.81587	Sterimol/L: 16.8458

Surface and Volume Properties
Accessible surface: 618.018	Positive charged surface: 422.17	Negative charged surface: 195.848	Volume: 385.125
Hydrophobic surface: 539.998	Hydrophilic surface: 78.02

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02474661
NCID-ZINC05552626