MMsINC Database Search


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MMsINC code: MMs01863917

Type: Neutral
Formula: C₁₉H₂₂N₄O₃

SMILES:

O1CCN(n2cc3N(C)C(=O)N(C)C(=O)c3c2-c2ccc(cc2)C)CC1

InChI:

InChI=1/C19H22N4O3/c1-13-4-6-14(7-5-13)17-16-15(20(2)19(25)21(3)18(16)24)12-23(17)22-8-10-26-11-9-22/h4-7,12H,8-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7693 kcal/mol

Physical Properties
Molecular Weight: 354.41 g/mol	logS: -2.9966	SlogP: 2.07352	Reactive groups: 0

Topological Properties
Globularity: 0.0987515	Sterimol/B1: 2.25565	Sterimol/B2: 3.43972	Sterimol/B3: 3.80082
Sterimol/B4: 9.8545	Sterimol/L: 13.8942

Surface and Volume Properties
Accessible surface: 587.131	Positive charged surface: 446.622	Negative charged surface: 140.509	Volume: 336.375
Hydrophobic surface: 505.495	Hydrophilic surface: 81.636

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.