MMsINC Database Search


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MMsINC code: MMs00843573

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O=C1N(N=C(CC1)c1ccccc1)CC(=O)N(CC)c1cc(ccc1)C

InChI:

InChI=1/C21H23N3O2/c1-3-23(18-11-7-8-16(2)14-18)21(26)15-24-20(25)13-12-19(22-24)17-9-5-4-6-10-17/h4-11,14H,3,12-13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.399 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -4.56731	SlogP: 3.37462	Reactive groups: 0

Topological Properties
Globularity: 0.131148	Sterimol/B1: 2.38961	Sterimol/B2: 4.43606	Sterimol/B3: 6.21122
Sterimol/B4: 7.0255	Sterimol/L: 16.5257

Surface and Volume Properties
Accessible surface: 642.231	Positive charged surface: 394.34	Negative charged surface: 247.891	Volume: 353.75
Hydrophobic surface: 553.551	Hydrophilic surface: 88.68

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.