MMsINC Database Search


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MMsINC code: MMs02410482

Type: Neutral
Formula: C₂₁H₁₉NO

SMILES:

OC(C1N(C1c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H19NO/c23-21(17-12-6-2-7-13-17)20-19(16-10-4-1-5-11-16)22(20)18-14-8-3-9-15-18/h1-15,19-21,23H/t19-,20+,21+,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.977 kcal/mol

Physical Properties
Molecular Weight: 301.389 g/mol	logS: -4.79439	SlogP: 4.5411	Reactive groups: 1

Topological Properties
Globularity: 0.183548	Sterimol/B1: 2.76243	Sterimol/B2: 3.12617	Sterimol/B3: 5.49507
Sterimol/B4: 6.69602	Sterimol/L: 14.3427

Surface and Volume Properties
Accessible surface: 536.345	Positive charged surface: 314.879	Negative charged surface: 221.466	Volume: 311.5
Hydrophobic surface: 498.847	Hydrophilic surface: 37.498

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.