MMsINC Database Search


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MMsINC code: MMs00725400

Type: Neutral
Formula: C₂₁H₂₅NO

SMILES:

O=C(NC1CCCCCCC1)c1ccccc1-c1ccccc1

InChI:

InChI=1/C21H25NO/c23-21(22-18-13-7-2-1-3-8-14-18)20-16-10-9-15-19(20)17-11-5-4-6-12-17/h4-6,9-12,15-16,18H,1-3,7-8,13-14H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.936 kcal/mol

Physical Properties
Molecular Weight: 307.437 g/mol	logS: -6.45897	SlogP: 5.1963	Reactive groups: 0

Topological Properties
Globularity: 0.118138	Sterimol/B1: 2.56364	Sterimol/B2: 3.45866	Sterimol/B3: 4.44999
Sterimol/B4: 9.58155	Sterimol/L: 13.6008

Surface and Volume Properties
Accessible surface: 573.252	Positive charged surface: 371.466	Negative charged surface: 199.429	Volume: 324
Hydrophobic surface: 561.91	Hydrophilic surface: 11.342

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.