MMsINC Database Search


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MMsINC code: MMs01947501

Type: Neutral
Formula: C₂₃H₂₅N₃O₂

SMILES:

o1nc(nc1CN(C(=O)c1ccccc1)C1CCCCC1)-c1ccc(cc1)C

InChI:

InChI=1/C23H25N3O2/c1-17-12-14-18(15-13-17)22-24-21(28-25-22)16-26(20-10-6-3-7-11-20)23(27)19-8-4-2-5-9-19/h2,4-5,8-9,12-15,20H,3,6-7,10-11,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=300.773 kcal/mol

Physical Properties
Molecular Weight: 375.472 g/mol	logS: -6.93683	SlogP: 5.28652	Reactive groups: 0

Topological Properties
Globularity: 0.0627458	Sterimol/B1: 3.34403	Sterimol/B2: 5.0503	Sterimol/B3: 5.38682
Sterimol/B4: 5.63949	Sterimol/L: 17.9502

Surface and Volume Properties
Accessible surface: 637.186	Positive charged surface: 389.674	Negative charged surface: 247.513	Volume: 370
Hydrophobic surface: 568.151	Hydrophilic surface: 69.035

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.