MMsINC Database Search


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MMsINC code: MMs03427204

Type: Neutral
Formula: C₁₈H₂₅N₅

SMILES:

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

InChI:

InChI=1/C18H25N5/c1-5-11(6-2)23-14-8-7-13-16(17(19)22-18(20)21-13)12(14)9-15(23)10(3)4/h7-11H,5-6H2,1-4H3,(H4,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2867 kcal/mol

Physical Properties
Molecular Weight: 311.433 g/mol	logS: -4.44798	SlogP: 4.3289	Reactive groups: 0

Topological Properties
Globularity: 0.145805	Sterimol/B1: 2.37119	Sterimol/B2: 2.48482	Sterimol/B3: 6.16393
Sterimol/B4: 8.05186	Sterimol/L: 14.5414

Surface and Volume Properties
Accessible surface: 558.544	Positive charged surface: 380.239	Negative charged surface: 167.673	Volume: 320
Hydrophobic surface: 301.64	Hydrophilic surface: 256.904

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.