MMsINC Database Search


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MMsINC code: MMs01428327

Type: Neutral
Formula: C₁₇H₂₆N₄O

SMILES:

O=C(NC1CCCCC1)CN1CCN(CC1)c1ncccc1

InChI:

InChI=1/C17H26N4O/c22-17(19-15-6-2-1-3-7-15)14-20-10-12-21(13-11-20)16-8-4-5-9-18-16/h4-5,8-9,15H,1-3,6-7,10-14H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.683 kcal/mol

Physical Properties
Molecular Weight: 302.422 g/mol	logS: -2.05585	SlogP: 1.6525	Reactive groups: 0

Topological Properties
Globularity: 0.0566929	Sterimol/B1: 2.30208	Sterimol/B2: 3.13935	Sterimol/B3: 4.52436
Sterimol/B4: 6.12014	Sterimol/L: 18.548

Surface and Volume Properties
Accessible surface: 580.917	Positive charged surface: 470.375	Negative charged surface: 110.541	Volume: 310.25
Hydrophobic surface: 522.929	Hydrophilic surface: 57.988

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01428328
ENAMINE-ZINC03415171