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MMsINC code: MMs01605291

Type: Neutral
Formula: C₁₇H₂₄N₄O

SMILES:

O=C(NCC1(N(C)C)CCCCC1)c1n[nH]c2c1cccc2

InChI:

InChI=1/C17H24N4O/c1-21(2)17(10-6-3-7-11-17)12-18-16(22)15-13-8-4-5-9-14(13)19-20-15/h4-5,8-9H,3,6-7,10-12H2,1-2H3,(H,18,22)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6828 kcal/mol

Physical Properties
Molecular Weight: 300.406 g/mol	logS: -3.33568	SlogP: 2.5572	Reactive groups: 0

Topological Properties
Globularity: 0.113516	Sterimol/B1: 2.5545	Sterimol/B2: 3.84809	Sterimol/B3: 4.03631
Sterimol/B4: 7.03069	Sterimol/L: 15.496

Surface and Volume Properties
Accessible surface: 545.8	Positive charged surface: 387.029	Negative charged surface: 152.9	Volume: 302.125
Hydrophobic surface: 452.547	Hydrophilic surface: 93.253

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01605292
ENAMINE-ZINC05266004