MMsINC Database Search


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MMsINC code: MMs00259846

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O=C1N(C(C(=O)Nc2ccc(cc2)CCCC)C)C(=O)c2c1cccc2

InChI:

InChI=1/C21H22N2O3/c1-3-4-7-15-10-12-16(13-11-15)22-19(24)14(2)23-20(25)17-8-5-6-9-18(17)21(23)26/h5-6,8-14H,3-4,7H2,1-2H3,(H,22,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5202 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -6.27795	SlogP: 3.65237	Reactive groups: 0

Topological Properties
Globularity: 0.0482838	Sterimol/B1: 3.27666	Sterimol/B2: 3.29729	Sterimol/B3: 5.05222
Sterimol/B4: 6.27355	Sterimol/L: 19.9684

Surface and Volume Properties
Accessible surface: 641.312	Positive charged surface: 390.633	Negative charged surface: 250.678	Volume: 344
Hydrophobic surface: 506.211	Hydrophilic surface: 135.101

Pharmacophoric Properties
Hydrogen bond donors: 1	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.