MMsINC Database Search


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MMsINC code: MMs01258733

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O=C(NC(=O)NCc1ccccc1)CN1CCC(=CC1)c1ccccc1

InChI:

InChI=1/C21H23N3O2/c25-20(23-21(26)22-15-17-7-3-1-4-8-17)16-24-13-11-19(12-14-24)18-9-5-2-6-10-18/h1-11H,12-16H2,(H2,22,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2747 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -3.9715	SlogP: 3.0681	Reactive groups: 0

Topological Properties
Globularity: 0.0385734	Sterimol/B1: 3.1616	Sterimol/B2: 3.66127	Sterimol/B3: 4.28093
Sterimol/B4: 4.38818	Sterimol/L: 22.4638

Surface and Volume Properties
Accessible surface: 662.988	Positive charged surface: 431.637	Negative charged surface: 231.351	Volume: 348.25
Hydrophobic surface: 545.328	Hydrophilic surface: 117.66

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01258734
ENAMINE-ZINC02625965