MMsINC Database Search


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MMsINC code: MMs02379397

Type: Neutral
Formula: C₂₁H₁₇NO₂

SMILES:

OC1(N(C(=O)c2c1cccc2)c1cc(ccc1)C)c1ccccc1

InChI:

InChI=1/C21H17NO2/c1-15-8-7-11-17(14-15)22-20(23)18-12-5-6-13-19(18)21(22,24)16-9-3-2-4-10-16/h2-14,24H,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5175 kcal/mol

Physical Properties
Molecular Weight: 315.372 g/mol	logS: -5.46652	SlogP: 4.16032	Reactive groups: 0

Topological Properties
Globularity: 0.141816	Sterimol/B1: 3.85854	Sterimol/B2: 4.09089	Sterimol/B3: 4.34351
Sterimol/B4: 7.67288	Sterimol/L: 14.2509

Surface and Volume Properties
Accessible surface: 537.157	Positive charged surface: 290.136	Negative charged surface: 247.02	Volume: 309.75
Hydrophobic surface: 480.165	Hydrophilic surface: 56.992

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

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.