MMsINC Database Search


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MMsINC code: MMs00242916

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

O=C(NC1(CCN(CC1)c1nc(cc(n1)C)C)c1ccccc1)C

InChI:

InChI=1/C19H24N4O/c1-14-13-15(2)21-18(20-14)23-11-9-19(10-12-23,22-16(3)24)17-7-5-4-6-8-17/h4-8,13H,9-12H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6074 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -3.94388	SlogP: 3.03674	Reactive groups: 0

Topological Properties
Globularity: 0.134166	Sterimol/B1: 2.46193	Sterimol/B2: 3.10731	Sterimol/B3: 6.35131
Sterimol/B4: 6.58913	Sterimol/L: 16.0923

Surface and Volume Properties
Accessible surface: 587.884	Positive charged surface: 398.538	Negative charged surface: 189.346	Volume: 328.75
Hydrophobic surface: 537.408	Hydrophilic surface: 50.476

Pharmacophoric Properties
Hydrogen bond donors: 1	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.