MMsINC Database Search


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MMsINC code: MMs01174523

Type: Neutral
Formula: C₂₄H₂₆N₄O₂

SMILES:

O=C(N1CCN(CC1)C(=O)C)c1n(nc(c1)-c1cc(C)c(cc1)C)-c1ccccc1

InChI:

InChI=1/C24H26N4O2/c1-17-9-10-20(15-18(17)2)22-16-23(28(25-22)21-7-5-4-6-8-21)24(30)27-13-11-26(12-14-27)19(3)29/h4-10,15-16H,11-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.521 kcal/mol

Physical Properties
Molecular Weight: 402.498 g/mol	logS: -5.29765	SlogP: 3.46044	Reactive groups: 0

Topological Properties
Globularity: 0.0435312	Sterimol/B1: 3.33721	Sterimol/B2: 3.62628	Sterimol/B3: 3.90176
Sterimol/B4: 11.0675	Sterimol/L: 16.7362

Surface and Volume Properties
Accessible surface: 703.008	Positive charged surface: 429.86	Negative charged surface: 273.147	Volume: 396.375
Hydrophobic surface: 624.162	Hydrophilic surface: 78.846

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.