MMsINC Database Search


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MMsINC code: MMs00230472

Type: Neutral
Formula: C₂₁H₁₉NO

SMILES:

O=C(NC(Cc1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H19NO/c23-21(19-14-8-3-9-15-19)22-20(18-12-6-2-7-13-18)16-17-10-4-1-5-11-17/h1-15,20H,16H2,(H,22,23)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.529 kcal/mol

Physical Properties
Molecular Weight: 301.389 g/mol	logS: -5.12828	SlogP: 4.49587	Reactive groups: 0

Topological Properties
Globularity: 0.187284	Sterimol/B1: 2.28547	Sterimol/B2: 3.71269	Sterimol/B3: 3.8301
Sterimol/B4: 9.65833	Sterimol/L: 13.6726

Surface and Volume Properties
Accessible surface: 571.966	Positive charged surface: 306.753	Negative charged surface: 265.212	Volume: 315
Hydrophobic surface: 546.488	Hydrophilic surface: 25.478

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.