MMsINC Database Search


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MMsINC code: MMs02821558

Type: Neutral
Formula: C₁₉H₂₂N₄O

SMILES:

O=C(N(CC)CC)c1cc2ncn(c2nc1)CCc1ccccc1

InChI:

InChI=1/C19H22N4O/c1-3-22(4-2)19(24)16-12-17-18(20-13-16)23(14-21-17)11-10-15-8-6-5-7-9-15/h5-9,12-14H,3-4,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2331 kcal/mol

Physical Properties
Molecular Weight: 322.412 g/mol	logS: -4.20144	SlogP: 3.42237	Reactive groups: 0

Topological Properties
Globularity: 0.036482	Sterimol/B1: 2.5214	Sterimol/B2: 2.65156	Sterimol/B3: 4.29528
Sterimol/B4: 7.01914	Sterimol/L: 18.4029

Surface and Volume Properties
Accessible surface: 598.864	Positive charged surface: 413.699	Negative charged surface: 185.165	Volume: 328.125
Hydrophobic surface: 496.763	Hydrophilic surface: 102.101

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.