MMsINC Database Search


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MMsINC code: MMs02093860

Type: Neutral
Formula: C₂₀H₂₁NO

SMILES:

O=C/1c2c(CCC\C\1=C\c1ccc(N(C)C)cc1)cccc2

InChI:

InChI=1/C20H21NO/c1-21(2)18-12-10-15(11-13-18)14-17-8-5-7-16-6-3-4-9-19(16)20(17)22/h3-4,6,9-14H,5,7-8H2,1-2H3/b17-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.628 kcal/mol

Physical Properties
Molecular Weight: 291.394 g/mol	logS: -4.79497	SlogP: 4.35517	Reactive groups: 1

Topological Properties
Globularity: 0.103884	Sterimol/B1: 2.59377	Sterimol/B2: 3.09257	Sterimol/B3: 4.99639
Sterimol/B4: 6.18219	Sterimol/L: 15.4678

Surface and Volume Properties
Accessible surface: 539.435	Positive charged surface: 373.857	Negative charged surface: 165.578	Volume: 304.625
Hydrophobic surface: 525.372	Hydrophilic surface: 14.063

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.