MMsINC Database Search


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MMsINC code: MMs01725399

Type: Neutral
Formula: C₂₀H₃₁NO

SMILES:

OC(CCN1CCCCC1)(C1CCCCC1)c1ccccc1

InChI:

InChI=1/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3383 kcal/mol

Physical Properties
Molecular Weight: 301.474 g/mol	logS: -4.18408	SlogP: 4.642	Reactive groups: 0

Topological Properties
Globularity: 0.130526	Sterimol/B1: 2.52957	Sterimol/B2: 3.56995	Sterimol/B3: 4.26179
Sterimol/B4: 9.43025	Sterimol/L: 14.8384

Surface and Volume Properties
Accessible surface: 570.024	Positive charged surface: 432.074	Negative charged surface: 137.95	Volume: 331.375
Hydrophobic surface: 546.641	Hydrophilic surface: 23.383

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01725400
FDA-ZINC00968274