MMsINC Database Search


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MMsINC code: MMs01800256

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

o1c2c(ncnc2N(CCO)C)c2c3c(CCC3)c(nc12)CC(C)C

InChI:

InChI=1/C19H24N4O2/c1-11(2)9-14-12-5-4-6-13(12)15-16-17(25-19(15)22-14)18(21-10-20-16)23(3)7-8-24/h10-11,24H,4-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.545 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -5.68421	SlogP: 2.88661	Reactive groups: 0

Topological Properties
Globularity: 0.0493208	Sterimol/B1: 2.29628	Sterimol/B2: 3.58808	Sterimol/B3: 3.68664
Sterimol/B4: 8.28018	Sterimol/L: 16.5747

Surface and Volume Properties
Accessible surface: 599.506	Positive charged surface: 476.969	Negative charged surface: 116.289	Volume: 332.375
Hydrophobic surface: 415.567	Hydrophilic surface: 183.939

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.