MMsINC Database Search


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MMsINC code: MMs00850308

Type: Neutral
Formula: C₁₇H₂₀N₄

SMILES:

n1c2cc(NCc3ccc(N(C)C)cc3)ccc2n(c1)C

InChI:

InChI=1/C17H20N4/c1-20(2)15-7-4-13(5-8-15)11-18-14-6-9-17-16(10-14)19-12-21(17)3/h4-10,12,18H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4882 kcal/mol

Physical Properties
Molecular Weight: 280.375 g/mol	logS: -3.19036	SlogP: 3.877	Reactive groups: 0

Topological Properties
Globularity: 0.0481659	Sterimol/B1: 2.91412	Sterimol/B2: 3.61767	Sterimol/B3: 3.62888
Sterimol/B4: 4.70824	Sterimol/L: 18.5161

Surface and Volume Properties
Accessible surface: 561.959	Positive charged surface: 430.896	Negative charged surface: 131.063	Volume: 292.375
Hydrophobic surface: 515.519	Hydrophilic surface: 46.44

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.