MMsINC Database Search


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MMsINC code: MMs02122975

Type: Ionized
Formula: C₁₇H₂₈NO+

SMILES:

OC(CCCC)C[NH+]1CCC(CC1)c1ccccc1

InChI:

InChI=1/C17H27NO/c1-2-3-9-17(19)14-18-12-10-16(11-13-18)15-7-5-4-6-8-15/h4-8,16-17,19H,2-3,9-14H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8151 kcal/mol

Physical Properties
Molecular Weight: 262.417 g/mol	logS: -3.07723	SlogP: 2	Reactive groups: 0

Topological Properties
Globularity: 0.0478597	Sterimol/B1: 3.37862	Sterimol/B2: 3.49129	Sterimol/B3: 3.70991
Sterimol/B4: 5.34125	Sterimol/L: 18.7605

Surface and Volume Properties
Accessible surface: 562.302	Positive charged surface: 430.69	Negative charged surface: 131.612	Volume: 297
Hydrophobic surface: 493.696	Hydrophilic surface: 68.606

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02122974
KEYORGANICS-ZINC04105174