MMsINC Database Search


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MMsINC code: MMs00848889

Type: Neutral
Formula: C₁₇H₂₄N₂O

SMILES:

O=C(NC1CCCC1)C(N1CCCC1)c1ccccc1

InChI:

InChI=1/C17H24N2O/c20-17(18-15-10-4-5-11-15)16(19-12-6-7-13-19)14-8-2-1-3-9-14/h1-3,8-9,15-16H,4-7,10-13H2,(H,18,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.674 kcal/mol

Physical Properties
Molecular Weight: 272.392 g/mol	logS: -2.9372	SlogP: 2.9778	Reactive groups: 0

Topological Properties
Globularity: 0.120599	Sterimol/B1: 2.55737	Sterimol/B2: 3.47205	Sterimol/B3: 3.7633
Sterimol/B4: 8.97075	Sterimol/L: 13.7315

Surface and Volume Properties
Accessible surface: 532.21	Positive charged surface: 390.366	Negative charged surface: 141.844	Volume: 286.625
Hydrophobic surface: 510.334	Hydrophilic surface: 21.876

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

MMs00848890
CHEMDIV-ZINC00270230