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PUBCHEM-ZINC03737452

MMsINC code: MMs03064646

Type: Ionized
Formula: C₂₈H₂₅N₂O+

SMILES:

O(Cc1ccccc1)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1cc2c(cc1)cccc2

InChI:

InChI=1/C28H24N2O/c1-2-6-19(7-3-1)18-31-23-12-13-26-25(17-23)24-14-15-29-27(28(24)30-26)22-11-10-20-8-4-5-9-21(20)16-22/h1-13,16-17,27,29-30H,14-15,18H2/p+1/t27-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0463 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 405.521 g/mol	logS: -7.19174	SlogP: 5.47087	Reactive groups: 0

Topological Properties
Globularity: 0.0474562	Sterimol/B1: 3.40055	Sterimol/B2: 4.15615	Sterimol/B3: 4.23092
Sterimol/B4: 6.03198	Sterimol/L: 22.4078

Surface and Volume Properties
Accessible surface: 725.39	Positive charged surface: 449.57	Negative charged surface: 260.082	Volume: 415.375
Hydrophobic surface: 662.641	Hydrophilic surface: 62.749

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

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:

MMs03064645
PUBCHEM-ZINC03737452