MMsINC Database Search


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MMsINC code: MMs00867237

Type: Neutral
Formula: C₂₁H₁₇N

SMILES:

[nH]1c2c(cc(cc2)C)c(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H17N/c1-15-12-13-19-18(14-15)20(16-8-4-2-5-9-16)21(22-19)17-10-6-3-7-11-17/h2-14,22H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0219 kcal/mol

Physical Properties
Molecular Weight: 283.374 g/mol	logS: -6.97026	SlogP: 5.81032	Reactive groups: 0

Topological Properties
Globularity: 0.0805407	Sterimol/B1: 3.39386	Sterimol/B2: 3.53876	Sterimol/B3: 5.46458
Sterimol/B4: 5.90771	Sterimol/L: 14.8702

Surface and Volume Properties
Accessible surface: 540.223	Positive charged surface: 307.242	Negative charged surface: 228.484	Volume: 297.75
Hydrophobic surface: 517.577	Hydrophilic surface: 22.646

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.