MMsINC Database Search


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MMsINC code: MMs00101501

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O=C1N(C(=O)C(C)C1Cc1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C20H21NO2/c1-13-4-8-16(9-5-13)12-18-15(3)19(22)21(20(18)23)17-10-6-14(2)7-11-17/h4-11,15,18H,12H2,1-3H3/t15-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1896 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -4.63451	SlogP: 3.67161	Reactive groups: 0

Topological Properties
Globularity: 0.0771937	Sterimol/B1: 2.38629	Sterimol/B2: 3.44577	Sterimol/B3: 3.75781
Sterimol/B4: 9.18209	Sterimol/L: 15.6401

Surface and Volume Properties
Accessible surface: 571.032	Positive charged surface: 338.082	Negative charged surface: 232.951	Volume: 310.75
Hydrophobic surface: 504.002	Hydrophilic surface: 67.03

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.