MMsINC Database Search


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MMsINC code: MMs02654276

Type: Neutral
Formula: C₂₁H₂₁N₃O

SMILES:

O=C(N1CCCC1)c1n(nc(c1)-c1ccccc1)-c1cc(ccc1)C

InChI:

InChI=1/C21H21N3O/c1-16-8-7-11-18(14-16)24-20(21(25)23-12-5-6-13-23)15-19(22-24)17-9-3-2-4-10-17/h2-4,7-11,14-15H,5-6,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.165 kcal/mol

Physical Properties
Molecular Weight: 331.419 g/mol	logS: -5.15333	SlogP: 4.08372	Reactive groups: 0

Topological Properties
Globularity: 0.0705812	Sterimol/B1: 2.41656	Sterimol/B2: 4.79134	Sterimol/B3: 5.46503
Sterimol/B4: 9.20022	Sterimol/L: 14.7269

Surface and Volume Properties
Accessible surface: 607.088	Positive charged surface: 381.292	Negative charged surface: 225.796	Volume: 334.25
Hydrophobic surface: 566.869	Hydrophilic surface: 40.219

Pharmacophoric Properties
Hydrogen bond donors: 0	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.