MMsINC Database Search


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MMsINC code: MMs01194296

Type: Neutral
Formula: C₁₉H₂₈N₄O

SMILES:

O=C(N(Cc1nccn1Cc1cc(ccc1C)C)CC)NC(C)C

InChI:

InChI=1/C19H28N4O/c1-6-22(19(24)21-14(2)3)13-18-20-9-10-23(18)12-17-11-15(4)7-8-16(17)5/h7-11,14H,6,12-13H2,1-5H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9066 kcal/mol

Physical Properties
Molecular Weight: 328.46 g/mol	logS: -3.29366	SlogP: 4.02094	Reactive groups: 0

Topological Properties
Globularity: 0.142859	Sterimol/B1: 2.37033	Sterimol/B2: 3.62847	Sterimol/B3: 5.99237
Sterimol/B4: 8.29303	Sterimol/L: 16.945

Surface and Volume Properties
Accessible surface: 622.037	Positive charged surface: 439.496	Negative charged surface: 182.541	Volume: 348.875
Hydrophobic surface: 504.092	Hydrophilic surface: 117.945

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.