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PUBCHEM-ZINC06045549

MMsINC code: MMs03512080

Type: Ionized
Formula: C₂₃H₂₂N₃O+

SMILES:

O(Cc1ccccc1)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1ccncc1

InChI:

InChI=1/C23H21N3O/c1-2-4-16(5-3-1)15-27-18-6-7-21-20(14-18)19-10-13-25-22(23(19)26-21)17-8-11-24-12-9-17/h1-9,11-12,14,22,25-26H,10,13,15H2/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3499 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 356.449 g/mol	logS: -4.05572	SlogP: 3.71267	Reactive groups: 0

Topological Properties
Globularity: 0.0556256	Sterimol/B1: 3.67077	Sterimol/B2: 4.11603	Sterimol/B3: 4.7687
Sterimol/B4: 5.12246	Sterimol/L: 19.889

Surface and Volume Properties
Accessible surface: 650.213	Positive charged surface: 453.393	Negative charged surface: 191.138	Volume: 363
Hydrophobic surface: 569.49	Hydrophilic surface: 80.723

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

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Parent related molecule:

MMs03512079
PUBCHEM-ZINC06045549