MMsINC Database Search


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MMsINC code: MMs00756758

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

Oc1c2ncccc2ccc1C(NC(=O)CC)c1ccc(N(C)C)cc1

InChI:

InChI=1/C21H23N3O2/c1-4-18(25)23-19(15-7-10-16(11-8-15)24(2)3)17-12-9-14-6-5-13-22-20(14)21(17)26/h5-13,19,26H,4H2,1-3H3,(H,23,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.365 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -3.66204	SlogP: 3.7175	Reactive groups: 0

Topological Properties
Globularity: 0.163434	Sterimol/B1: 2.43762	Sterimol/B2: 3.82853	Sterimol/B3: 4.50684
Sterimol/B4: 11.6302	Sterimol/L: 14.4434

Surface and Volume Properties
Accessible surface: 630.682	Positive charged surface: 450.491	Negative charged surface: 174.492	Volume: 349
Hydrophobic surface: 527.808	Hydrophilic surface: 102.874

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.