MMsINC Database Search


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MMsINC code: MMs00940824

Type: Neutral
Formula: C₂₃H₂₆N₄O₂

SMILES:

O=C1N(N=C(CC1)c1ccc(cc1)C)CC(=O)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C23H26N4O2/c1-18-7-9-19(10-8-18)21-11-12-22(28)27(24-21)17-23(29)26-15-13-25(14-16-26)20-5-3-2-4-6-20/h2-10H,11-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.987 kcal/mol

Physical Properties
Molecular Weight: 390.487 g/mol	logS: -4.28683	SlogP: 2.67032	Reactive groups: 0

Topological Properties
Globularity: 0.0503926	Sterimol/B1: 2.28041	Sterimol/B2: 3.6416	Sterimol/B3: 4.01436
Sterimol/B4: 9.94126	Sterimol/L: 18.7371

Surface and Volume Properties
Accessible surface: 686.957	Positive charged surface: 447.566	Negative charged surface: 239.391	Volume: 385.375
Hydrophobic surface: 603.022	Hydrophilic surface: 83.935

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.