MMsINC Database Search


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MMsINC code: MMs00097522

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

o1c2c(cc1C(=O)NCC1(CCCC1)c1ccccc1)cccc2

InChI:

InChI=1/C21H21NO2/c23-20(19-14-16-8-4-5-11-18(16)24-19)22-15-21(12-6-7-13-21)17-9-2-1-3-10-17/h1-5,8-11,14H,6-7,12-13,15H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3553 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -6.29057	SlogP: 4.6746	Reactive groups: 0

Topological Properties
Globularity: 0.112043	Sterimol/B1: 2.56032	Sterimol/B2: 3.23674	Sterimol/B3: 4.59572
Sterimol/B4: 8.26983	Sterimol/L: 15.8182

Surface and Volume Properties
Accessible surface: 580.143	Positive charged surface: 348.859	Negative charged surface: 225.869	Volume: 320.625
Hydrophobic surface: 538.226	Hydrophilic surface: 41.917

Pharmacophoric Properties
Hydrogen bond donors: 1	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.