MMsINC Database Search


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MMsINC code: MMs01697653

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O(C)c1ccccc1CN(Cc1c2c(ccc1O)cccc2)C

InChI:

InChI=1/C20H21NO2/c1-21(13-16-8-4-6-10-20(16)23-2)14-18-17-9-5-3-7-15(17)11-12-19(18)22/h3-12,22H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.491 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -4.59054	SlogP: 4.7188	Reactive groups: 0

Topological Properties
Globularity: 0.0984362	Sterimol/B1: 3.2369	Sterimol/B2: 3.62553	Sterimol/B3: 3.71512
Sterimol/B4: 6.67658	Sterimol/L: 14.0063

Surface and Volume Properties
Accessible surface: 546.863	Positive charged surface: 349.939	Negative charged surface: 187.126	Volume: 312.875
Hydrophobic surface: 505.057	Hydrophilic surface: 41.806

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01697654
ENAMINE-ZINC06787772