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MMsINC code: MMs01177602

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O=C(N(Cc1ccncc1)CCCC)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H23N3O/c1-2-3-12-23(15-16-8-10-21-11-9-16)20(24)13-17-14-22-19-7-5-4-6-18(17)19/h4-11,14,22H,2-3,12-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6317 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -3.33035	SlogP: 4.20067	Reactive groups: 0

Topological Properties
Globularity: 0.105637	Sterimol/B1: 2.22963	Sterimol/B2: 3.24688	Sterimol/B3: 4.21569
Sterimol/B4: 10.2952	Sterimol/L: 14.8595

Surface and Volume Properties
Accessible surface: 603.7	Positive charged surface: 414.134	Negative charged surface: 185.643	Volume: 335.625
Hydrophobic surface: 495.088	Hydrophilic surface: 108.612

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

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Ions/Tautomers related molecules: no related molecules available.