MMsINC Database Search


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MMsINC code: MMs03241358

Type: Neutral
Formula: C₁₇H₂₀N₄

SMILES:

n1nn(c2c1cccc2)C(CCNc1ccc(cc1)C)C

InChI:

InChI=1/C17H20N4/c1-13-7-9-15(10-8-13)18-12-11-14(2)21-17-6-4-3-5-16(17)19-20-21/h3-10,14,18H,11-12H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4211 kcal/mol

Physical Properties
Molecular Weight: 280.375 g/mol	logS: -3.64437	SlogP: 3.89842	Reactive groups: 0

Topological Properties
Globularity: 0.064874	Sterimol/B1: 3.01953	Sterimol/B2: 3.44031	Sterimol/B3: 4.58606
Sterimol/B4: 4.6186	Sterimol/L: 18.1033

Surface and Volume Properties
Accessible surface: 561.258	Positive charged surface: 322.904	Negative charged surface: 238.354	Volume: 291
Hydrophobic surface: 470.541	Hydrophilic surface: 90.717

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: no related molecules available.