MMsINC Database Search


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MMsINC code: MMs01164515

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

O=C(N(CCc1ccccc1)CCC(=O)NC(C)C)c1nccnc1

InChI:

InChI=1/C19H24N4O2/c1-15(2)22-18(24)9-13-23(12-8-16-6-4-3-5-7-16)19(25)17-14-20-10-11-21-17/h3-7,10-11,14-15H,8-9,12-13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.247 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -1.59994	SlogP: 2.07617	Reactive groups: 0

Topological Properties
Globularity: 0.0419024	Sterimol/B1: 1.98001	Sterimol/B2: 2.82391	Sterimol/B3: 3.54738
Sterimol/B4: 10.3939	Sterimol/L: 17.0562

Surface and Volume Properties
Accessible surface: 629.43	Positive charged surface: 437.261	Negative charged surface: 192.169	Volume: 343.75
Hydrophobic surface: 504.928	Hydrophilic surface: 124.502

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.