MMsINC Database Search


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MMsINC code: MMs01941557

Type: Neutral
Formula: C₂₁H₂₅NO

SMILES:

O=C(NCC1(CCCC1)c1ccccc1)CCc1ccccc1

InChI:

InChI=1/C21H25NO/c23-20(14-13-18-9-3-1-4-10-18)22-17-21(15-7-8-16-21)19-11-5-2-6-12-19/h1-6,9-12H,7-8,13-17H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6895 kcal/mol

Physical Properties
Molecular Weight: 307.437 g/mol	logS: -4.63571	SlogP: 4.24737	Reactive groups: 0

Topological Properties
Globularity: 0.0771967	Sterimol/B1: 2.43004	Sterimol/B2: 4.74911	Sterimol/B3: 5.13639
Sterimol/B4: 5.89478	Sterimol/L: 16.2254

Surface and Volume Properties
Accessible surface: 599.365	Positive charged surface: 373.377	Negative charged surface: 225.989	Volume: 331.125
Hydrophobic surface: 565.863	Hydrophilic surface: 33.502

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.