MMsINC Database Search


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MMsINC code: MMs02302634

Type: Neutral
Formula: C₂₀H₂₁NO

SMILES:

OCCNC(Cc1ccccc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H21NO/c22-14-13-21-20(15-16-7-2-1-3-8-16)19-12-6-10-17-9-4-5-11-18(17)19/h1-12,20-22H,13-15H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7498 kcal/mol

Physical Properties
Molecular Weight: 291.394 g/mol	logS: -4.63009	SlogP: 3.80097	Reactive groups: 0

Topological Properties
Globularity: 0.137981	Sterimol/B1: 3.1442	Sterimol/B2: 3.44706	Sterimol/B3: 3.91808
Sterimol/B4: 7.42745	Sterimol/L: 14.3417

Surface and Volume Properties
Accessible surface: 544.923	Positive charged surface: 341.731	Negative charged surface: 194.636	Volume: 308
Hydrophobic surface: 497.814	Hydrophilic surface: 47.109

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02302635
NCID-ZINC01666406