MMsINC Database Search


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MMsINC code: MMs03241360

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4194 kcal/mol

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

Topological Properties
Globularity: 0.0649099	Sterimol/B1: 3.01627	Sterimol/B2: 3.42868	Sterimol/B3: 4.59301
Sterimol/B4: 4.61576	Sterimol/L: 18.2551

Surface and Volume Properties
Accessible surface: 561.402	Positive charged surface: 323.934	Negative charged surface: 237.469	Volume: 292.125
Hydrophobic surface: 470.973	Hydrophilic surface: 90.429

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.