MMsINC Database Search


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MMsINC code: MMs02654377

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

o1nc(nc1C1N(CCCC1)C(=O)c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C21H21N3O2/c1-15-10-12-16(13-11-15)19-22-20(26-23-19)18-9-5-6-14-24(18)21(25)17-7-3-2-4-8-17/h2-4,7-8,10-13,18H,5-6,9,14H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.321 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -6.21984	SlogP: 4.50792	Reactive groups: 0

Topological Properties
Globularity: 0.0526972	Sterimol/B1: 3.27897	Sterimol/B2: 4.10969	Sterimol/B3: 5.63636
Sterimol/B4: 6.40755	Sterimol/L: 17.3704

Surface and Volume Properties
Accessible surface: 606.308	Positive charged surface: 373.011	Negative charged surface: 233.298	Volume: 337.875
Hydrophobic surface: 554.343	Hydrophilic surface: 51.965

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.