MMsINC Database Search


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MMsINC code: MMs01180268

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

O=C(N(Cc1n(c2c(c1)cccc2)C)CC(C)C)c1n(cnc1)C

InChI:

InChI=1/C19H24N4O/c1-14(2)11-23(19(24)18-10-20-13-21(18)3)12-16-9-15-7-5-6-8-17(15)22(16)4/h5-10,13-14H,11-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9172 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -2.91165	SlogP: 4.195	Reactive groups: 0

Topological Properties
Globularity: 0.109801	Sterimol/B1: 3.88988	Sterimol/B2: 3.9166	Sterimol/B3: 4.86637
Sterimol/B4: 6.39962	Sterimol/L: 14.6889

Surface and Volume Properties
Accessible surface: 552.825	Positive charged surface: 381.82	Negative charged surface: 167.107	Volume: 331.875
Hydrophobic surface: 464.736	Hydrophilic surface: 88.089

Pharmacophoric Properties
Hydrogen bond donors: 0	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.