MMsINC Database Search


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MMsINC code: MMs00661337

Type: Neutral
Formula: C₂₁H₁₉NO

SMILES:

O=C(Nc1c2c3c(CCc3ccc2)cc1)c1ccc(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.367 kcal/mol

Physical Properties
Molecular Weight: 301.389 g/mol	logS: -7.02639	SlogP: 4.80748	Reactive groups: 0

Topological Properties
Globularity: 0.0250822	Sterimol/B1: 2.74056	Sterimol/B2: 3.0282	Sterimol/B3: 4.15463
Sterimol/B4: 5.75837	Sterimol/L: 16.7732

Surface and Volume Properties
Accessible surface: 561.215	Positive charged surface: 333.431	Negative charged surface: 217.558	Volume: 305.375
Hydrophobic surface: 539.068	Hydrophilic surface: 22.147

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.