MMsINC Database Search


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MMsINC code: MMs02802332

Type: Neutral
Formula: C₁₉H₂₂N₄O

SMILES:

O1CCN(CC1)c1ccc(Nc2n3c(nc2CC)C=CC=C3)cc1

InChI:

InChI=1/C19H22N4O/c1-2-17-19(23-10-4-3-5-18(23)21-17)20-15-6-8-16(9-7-15)22-11-13-24-14-12-22/h3-10,20H,2,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.118 kcal/mol

Physical Properties
Molecular Weight: 322.412 g/mol	logS: -3.28135	SlogP: 3.52317	Reactive groups: 0

Topological Properties
Globularity: 0.0886156	Sterimol/B1: 2.51663	Sterimol/B2: 3.33747	Sterimol/B3: 4.41566
Sterimol/B4: 9.1022	Sterimol/L: 14.9237

Surface and Volume Properties
Accessible surface: 581.803	Positive charged surface: 407.455	Negative charged surface: 174.349	Volume: 323.125
Hydrophobic surface: 505.023	Hydrophilic surface: 76.78

Pharmacophoric Properties
Hydrogen bond donors: 1	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.