MMsINC Database Search


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MMsINC code: MMs03414704

Type: Neutral
Formula: C₁₇H₂₃N₅

SMILES:

n1c(N)c2c3cc(n(c3ccc2nc1N)C(CC)CC)CC

InChI:

InChI=1/C17H23N5/c1-4-10(5-2)22-11(6-3)9-12-14(22)8-7-13-15(12)16(18)21-17(19)20-13/h7-10H,4-6H2,1-3H3,(H4,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0875 kcal/mol

Physical Properties
Molecular Weight: 297.406 g/mol	logS: -4.24621	SlogP: 3.76787	Reactive groups: 0

Topological Properties
Globularity: 0.182461	Sterimol/B1: 2.14968	Sterimol/B2: 4.18403	Sterimol/B3: 5.40818
Sterimol/B4: 7.47173	Sterimol/L: 13.344

Surface and Volume Properties
Accessible surface: 524.647	Positive charged surface: 368.871	Negative charged surface: 145.377	Volume: 301.25
Hydrophobic surface: 294.756	Hydrophilic surface: 229.891

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.