MMsINC Database Search


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MMsINC code: MMs02755911

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O(C)c1cc(ccc1)C(=O)N\N=C(/C)\c1ccc(N2CCCCC2)cc1

InChI:

InChI=1/C21H25N3O2/c1-16(22-23-21(25)18-7-6-8-20(15-18)26-2)17-9-11-19(12-10-17)24-13-4-3-5-14-24/h6-12,15H,3-5,13-14H2,1-2H3,(H,23,25)/b22-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.138 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -4.57625	SlogP: 3.8395	Reactive groups: 0

Topological Properties
Globularity: 0.0448188	Sterimol/B1: 2.13414	Sterimol/B2: 3.38785	Sterimol/B3: 3.66759
Sterimol/B4: 9.80706	Sterimol/L: 18.0217

Surface and Volume Properties
Accessible surface: 639.48	Positive charged surface: 440.986	Negative charged surface: 198.494	Volume: 354.375
Hydrophobic surface: 555.756	Hydrophilic surface: 83.724

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.