MMsINC Database Search


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MMsINC code: MMs01373790

Type: Neutral
Formula: C₁₇H₂₅NO

SMILES:

O=C(NC1CCC(CC1)C)Cc1cc(C)c(cc1)C

InChI:

InChI=1/C17H25NO/c1-12-4-8-16(9-5-12)18-17(19)11-15-7-6-13(2)14(3)10-15/h6-7,10,12,16H,4-5,8-9,11H2,1-3H3,(H,18,19)/t12-,16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7296 kcal/mol

Physical Properties
Molecular Weight: 259.393 g/mol	logS: -4.52668	SlogP: 3.54081	Reactive groups: 0

Topological Properties
Globularity: 0.0634997	Sterimol/B1: 2.50536	Sterimol/B2: 3.8543	Sterimol/B3: 4.4266
Sterimol/B4: 5.00005	Sterimol/L: 17.09

Surface and Volume Properties
Accessible surface: 549.11	Positive charged surface: 391.802	Negative charged surface: 157.308	Volume: 286.25
Hydrophobic surface: 492.449	Hydrophilic surface: 56.661

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.