MMsINC Database Search


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MMsINC code: MMs00449297

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

OC=1c2c(N(CCCC)C(=O)C=1Cc1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4095 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -4.66644	SlogP: 4.34507	Reactive groups: 0

Topological Properties
Globularity: 0.0988946	Sterimol/B1: 2.79613	Sterimol/B2: 3.16296	Sterimol/B3: 4.19469
Sterimol/B4: 8.88098	Sterimol/L: 15.1361

Surface and Volume Properties
Accessible surface: 566.933	Positive charged surface: 361.694	Negative charged surface: 205.239	Volume: 313
Hydrophobic surface: 502.944	Hydrophilic surface: 63.989

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.