MMsINC Database Search


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MMsINC code: MMs00820455

Type: Neutral
Formula: C₁₇H₂₇NO

SMILES:

O(CCCC)c1ccc(cc1)CN1CC(CCC1)C

InChI:

InChI=1/C17H27NO/c1-3-4-12-19-17-9-7-16(8-10-17)14-18-11-5-6-15(2)13-18/h7-10,15H,3-6,11-14H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9972 kcal/mol

Physical Properties
Molecular Weight: 261.409 g/mol	logS: -3.30683	SlogP: 4.3638	Reactive groups: 0

Topological Properties
Globularity: 0.0601105	Sterimol/B1: 2.99904	Sterimol/B2: 3.43779	Sterimol/B3: 4.58952
Sterimol/B4: 4.63595	Sterimol/L: 18.4154

Surface and Volume Properties
Accessible surface: 569.253	Positive charged surface: 433.152	Negative charged surface: 136.101	Volume: 294.25
Hydrophobic surface: 510.78	Hydrophilic surface: 58.473

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00820456
CHEMBRIDGE-ZINC04987625