MMsINC Database Search


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MMsINC code: MMs00651368

Type: Neutral
Formula: C₂₁H₁₉NO

SMILES:

O=C(Nc1cc(ccc1)CC)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H19NO/c1-2-16-7-6-10-20(15-16)22-21(23)19-13-11-18(12-14-19)17-8-4-3-5-9-17/h3-15H,2H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1212 kcal/mol

Physical Properties
Molecular Weight: 301.389 g/mol	logS: -6.77039	SlogP: 5.16827	Reactive groups: 0

Topological Properties
Globularity: 0.0121123	Sterimol/B1: 2.38021	Sterimol/B2: 2.49834	Sterimol/B3: 3.43072
Sterimol/B4: 6.41455	Sterimol/L: 19.1112

Surface and Volume Properties
Accessible surface: 585.016	Positive charged surface: 315.511	Negative charged surface: 258.023	Volume: 315
Hydrophobic surface: 525.075	Hydrophilic surface: 59.941

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.