MMsINC Database Search


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MMsINC code: MMs03167573

Type: Neutral
Formula: C₂₃H₃₄N₄O₃

SMILES:

O(CCCN(CC(=O)N(Cc1ccccc1)Cc1n(ccc1)C)C(=O)NCC)CC

InChI:

InChI=1/C23H34N4O3/c1-4-24-23(29)26(15-10-16-30-5-2)19-22(28)27(17-20-11-7-6-8-12-20)18-21-13-9-14-25(21)3/h6-9,11-14H,4-5,10,15-19H2,1-3H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4576 kcal/mol

Physical Properties
Molecular Weight: 414.55 g/mol	logS: -2.5897	SlogP: 3.904	Reactive groups: 0

Topological Properties
Globularity: 0.173144	Sterimol/B1: 2.47279	Sterimol/B2: 2.98267	Sterimol/B3: 5.81266
Sterimol/B4: 13.2448	Sterimol/L: 18.025

Surface and Volume Properties
Accessible surface: 740.991	Positive charged surface: 514.659	Negative charged surface: 226.333	Volume: 429.375
Hydrophobic surface: 609.675	Hydrophilic surface: 131.316

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.