MMsINC Database Search


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MMsINC code: MMs02687044

Type: Neutral
Formula: C₁₇H₂₅NO

SMILES:

O=C(NC1CCCCCC1)CCCc1ccccc1

InChI:

InChI=1/C17H25NO/c19-17(18-16-12-6-1-2-7-13-16)14-8-11-15-9-4-3-5-10-15/h3-5,9-10,16H,1-2,6-8,11-14H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3944 kcal/mol

Physical Properties
Molecular Weight: 259.393 g/mol	logS: -3.97598	SlogP: 3.84827	Reactive groups: 0

Topological Properties
Globularity: 0.0598803	Sterimol/B1: 2.94953	Sterimol/B2: 3.18152	Sterimol/B3: 4.10963
Sterimol/B4: 4.90248	Sterimol/L: 17.303

Surface and Volume Properties
Accessible surface: 545.48	Positive charged surface: 384.692	Negative charged surface: 160.788	Volume: 284.25
Hydrophobic surface: 507.362	Hydrophilic surface: 38.118

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.