MMsINC Database Search


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MMsINC code: MMs02431482

Type: Neutral
Formula: C₂₂H₁₉NO

SMILES:

O=C(C1N(C)C1c1ccccc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H19NO/c1-23-20(18-10-6-3-7-11-18)21(23)22(24)19-14-12-17(13-15-19)16-8-4-2-5-9-16/h2-15,20-21H,1H3/t20-,21-,23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.452 kcal/mol

Physical Properties
Molecular Weight: 313.4 g/mol	logS: -5.9308	SlogP: 4.6871	Reactive groups: 1

Topological Properties
Globularity: 0.116296	Sterimol/B1: 3.25076	Sterimol/B2: 3.52348	Sterimol/B3: 4.64482
Sterimol/B4: 6.59778	Sterimol/L: 15.674

Surface and Volume Properties
Accessible surface: 548.92	Positive charged surface: 313.691	Negative charged surface: 226.299	Volume: 319.625
Hydrophobic surface: 515.065	Hydrophilic surface: 33.855

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

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.