MMsINC Database Search


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MMsINC code: MMs00854861

Type: Neutral
Formula: C₁₈H₁₉N₅

SMILES:

n12nc(nc1NC(CC2c1ccccc1)c1ccc(cc1)C)N

InChI:

InChI=1/C18H19N5/c1-12-7-9-13(10-8-12)15-11-16(14-5-3-2-4-6-14)23-18(20-15)21-17(19)22-23/h2-10,15-16H,11H2,1H3,(H3,19,20,21,22)/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.137 kcal/mol

Physical Properties
Molecular Weight: 305.385 g/mol	logS: -4.95854	SlogP: 3.50602	Reactive groups: 0

Topological Properties
Globularity: 0.115544	Sterimol/B1: 3.56534	Sterimol/B2: 4.42634	Sterimol/B3: 4.58359
Sterimol/B4: 6.85205	Sterimol/L: 14.8142

Surface and Volume Properties
Accessible surface: 570.827	Positive charged surface: 357.527	Negative charged surface: 213.3	Volume: 303.625
Hydrophobic surface: 422.923	Hydrophilic surface: 147.904

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.