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MMsINC code: MMs00428681

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O(Cc1ccc(cc1)C)c1ccc(cc1)CNCc1cccnc1

InChI:

InChI=1/C21H22N2O/c1-17-4-6-19(7-5-17)16-24-21-10-8-18(9-11-21)13-23-15-20-3-2-12-22-14-20/h2-12,14,23H,13,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9119 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -3.92734	SlogP: 5.05802	Reactive groups: 0

Topological Properties
Globularity: 0.0404156	Sterimol/B1: 3.34554	Sterimol/B2: 3.82403	Sterimol/B3: 4.06187
Sterimol/B4: 5.17835	Sterimol/L: 20.2725

Surface and Volume Properties
Accessible surface: 648.46	Positive charged surface: 424.727	Negative charged surface: 223.733	Volume: 336
Hydrophobic surface: 598.37	Hydrophilic surface: 50.09

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

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Ions/Tautomers related molecules

MMs00428682
ASINEX-ZINC04999703