MMsINC Database Search


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MMsINC code: MMs01185029

Type: Neutral
Formula: C₁₉H₂₆N₄O

SMILES:

O=C(N(Cc1nccn1Cc1cc(ccc1)C)CC=C)NC(C)C

InChI:

InChI=1/C19H26N4O/c1-5-10-23(19(24)21-15(2)3)14-18-20-9-11-22(18)13-17-8-6-7-16(4)12-17/h5-9,11-12,15H,1,10,13-14H2,2-4H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1042 kcal/mol

Physical Properties
Molecular Weight: 326.444 g/mol	logS: -2.98876	SlogP: 3.87862	Reactive groups: 0

Topological Properties
Globularity: 0.0785811	Sterimol/B1: 3.78174	Sterimol/B2: 3.8356	Sterimol/B3: 5.68491
Sterimol/B4: 5.71401	Sterimol/L: 17.3086

Surface and Volume Properties
Accessible surface: 619.181	Positive charged surface: 414.237	Negative charged surface: 204.944	Volume: 346.125
Hydrophobic surface: 473.635	Hydrophilic surface: 145.546

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.