MMsINC Database Search


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MMsINC code: MMs02458000

Type: Neutral
Formula: C₁₇H₂₅NO

SMILES:

O=C(C1CC(CCC1)(C)C)c1ccc(N(C)C)cc1

InChI:

InChI=1/C17H25NO/c1-17(2)11-5-6-14(12-17)16(19)13-7-9-15(10-8-13)18(3)4/h7-10,14H,5-6,11-12H2,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5195 kcal/mol

Physical Properties
Molecular Weight: 259.393 g/mol	logS: -4.50216	SlogP: 4.1517	Reactive groups: 0

Topological Properties
Globularity: 0.0740808	Sterimol/B1: 2.48189	Sterimol/B2: 2.66131	Sterimol/B3: 5.36741
Sterimol/B4: 5.53862	Sterimol/L: 15.7699

Surface and Volume Properties
Accessible surface: 522.577	Positive charged surface: 383.258	Negative charged surface: 139.319	Volume: 283.625
Hydrophobic surface: 461.702	Hydrophilic surface: 60.875

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.