MMsINC Database Search


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MMsINC code: MMs02652257

Type: Neutral
Formula: C₁₆H₂₄N₂O

SMILES:

O=C(NCc1cccnc1)CCCC1CCCCC1

InChI:

InChI=1/C16H24N2O/c19-16(18-13-15-9-5-11-17-12-15)10-4-8-14-6-2-1-3-7-14/h5,9,11-12,14H,1-4,6-8,10,13H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8297 kcal/mol

Physical Properties
Molecular Weight: 260.381 g/mol	logS: -3.9865	SlogP: 3.7148	Reactive groups: 0

Topological Properties
Globularity: 0.0400145	Sterimol/B1: 2.35065	Sterimol/B2: 3.59199	Sterimol/B3: 4.25397
Sterimol/B4: 4.60207	Sterimol/L: 18.6407

Surface and Volume Properties
Accessible surface: 554.381	Positive charged surface: 428.834	Negative charged surface: 125.546	Volume: 281.125
Hydrophobic surface: 487.074	Hydrophilic surface: 67.307

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.