MMsINC Database Search


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MMsINC code: MMs00541934

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O=C(C(=O)N1CCN(CC1)c1ccccc1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C21H21N3O2/c1-15-19(17-9-5-6-10-18(17)22-15)20(25)21(26)24-13-11-23(12-14-24)16-7-3-2-4-8-16/h2-10,22H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.163 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -4.23025	SlogP: 3.00782	Reactive groups: 0

Topological Properties
Globularity: 0.0414723	Sterimol/B1: 2.02322	Sterimol/B2: 3.49998	Sterimol/B3: 4.29351
Sterimol/B4: 8.3964	Sterimol/L: 17.0329

Surface and Volume Properties
Accessible surface: 589.916	Positive charged surface: 346.526	Negative charged surface: 237.132	Volume: 341.25
Hydrophobic surface: 493.179	Hydrophilic surface: 96.737

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.