MMsINC Database Search


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MMsINC code: MMs02932994

Type: Ionized
Formula: C₁₈H₂₇N₂O+

SMILES:

O=C(NC1CCCC1)C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C18H26N2O/c21-18(19-17-8-4-5-9-17)16-10-12-20(13-11-16)14-15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5346 kcal/mol

Physical Properties
Molecular Weight: 287.427 g/mol	logS: -2.66929	SlogP: 1.8067	Reactive groups: 0

Topological Properties
Globularity: 0.0699774	Sterimol/B1: 2.50014	Sterimol/B2: 3.25699	Sterimol/B3: 4.29497
Sterimol/B4: 6.31112	Sterimol/L: 16.9232

Surface and Volume Properties
Accessible surface: 574.888	Positive charged surface: 425.467	Negative charged surface: 149.421	Volume: 311.5
Hydrophobic surface: 525.339	Hydrophilic surface: 49.549

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02932993
PUBCHEM-ZINC02828183