MMsINC Database Search


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MMsINC code: MMs02889359

Type: Neutral
Formula: C₂₁H₁₉NO

SMILES:

O=C(N)C(C(c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H19NO/c22-21(23)20(18-14-8-3-9-15-18)19(16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-15,19-20H,(H2,22,23)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4104 kcal/mol

Physical Properties
Molecular Weight: 301.389 g/mol	logS: -5.04486	SlogP: 4.0876	Reactive groups: 0

Topological Properties
Globularity: 0.257848	Sterimol/B1: 2.48718	Sterimol/B2: 3.53252	Sterimol/B3: 4.06036
Sterimol/B4: 9.58379	Sterimol/L: 14.241

Surface and Volume Properties
Accessible surface: 535.037	Positive charged surface: 321.064	Negative charged surface: 213.973	Volume: 307.375
Hydrophobic surface: 457.328	Hydrophilic surface: 77.709

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.