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MMsINC code: MMs01710978

Type: Neutral
Formula: C₁₈H₃₀N₄O

SMILES:

O=C(NCCCN(C)C)c1cccnc1NC1CCCCCC1

InChI:

InChI=1/C18H30N4O/c1-22(2)14-8-13-20-18(23)16-11-7-12-19-17(16)21-15-9-5-3-4-6-10-15/h7,11-12,15H,3-6,8-10,13-14H2,1-2H3,(H,19,21)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1 kcal/mol

Physical Properties
Molecular Weight: 318.465 g/mol	logS: -2.46661	SlogP: 2.8978	Reactive groups: 0

Topological Properties
Globularity: 0.0404178	Sterimol/B1: 2.86653	Sterimol/B2: 2.98696	Sterimol/B3: 4.28591
Sterimol/B4: 7.86038	Sterimol/L: 19.0971

Surface and Volume Properties
Accessible surface: 626.382	Positive charged surface: 520.544	Negative charged surface: 105.839	Volume: 336.5
Hydrophobic surface: 577.463	Hydrophilic surface: 48.919

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01710979
ENAMINE-ZINC06882338