MMsINC Database Search


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MMsINC code: MMs03409416

Type: Neutral
Formula: C₁₈H₂₅N₅

SMILES:

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

InChI:

InChI=1/C18H25N5/c1-5-6-7-11-10-12-14(23(11)18(2,3)4)9-8-13-15(12)16(19)22-17(20)21-13/h8-10H,5-7H2,1-4H3,(H4,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6011 kcal/mol

Physical Properties
Molecular Weight: 311.433 g/mol	logS: -5.20032	SlogP: 4.15797	Reactive groups: 0

Topological Properties
Globularity: 0.0757551	Sterimol/B1: 2.32895	Sterimol/B2: 2.54685	Sterimol/B3: 4.85904
Sterimol/B4: 8.11789	Sterimol/L: 16.1665

Surface and Volume Properties
Accessible surface: 553.049	Positive charged surface: 385.236	Negative charged surface: 156.823	Volume: 317.5
Hydrophobic surface: 314.139	Hydrophilic surface: 238.91

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.