MMsINC Database Search


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MMsINC code: MMs00271155

Type: Neutral
Formula: C₂₄H₂₅N₃O₂

SMILES:

O(CCCn1c2c(nc1CCNC(=O)C)cccc2)c1c2c(ccc1)cccc2

InChI:

InChI=1/C24H25N3O2/c1-18(28)25-15-14-24-26-21-11-4-5-12-22(21)27(24)16-7-17-29-23-13-6-9-19-8-2-3-10-20(19)23/h2-6,8-13H,7,14-17H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1831 kcal/mol

Physical Properties
Molecular Weight: 387.483 g/mol	logS: -5.66974	SlogP: 4.60357	Reactive groups: 0

Topological Properties
Globularity: 0.131474	Sterimol/B1: 2.14535	Sterimol/B2: 4.96068	Sterimol/B3: 5.01093
Sterimol/B4: 12.3609	Sterimol/L: 17.3264

Surface and Volume Properties
Accessible surface: 714.075	Positive charged surface: 428.572	Negative charged surface: 272.529	Volume: 391.375
Hydrophobic surface: 632.025	Hydrophilic surface: 82.05

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.