MMsINC Database Search


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MMsINC code: MMs00839693

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1cc(ccc1)C)-c1ccccc1)C

InChI:

InChI=1/C21H19N3O2/c1-14-8-7-11-16(12-14)24-13-17-18(19(24)15-9-5-4-6-10-15)20(25)23(3)21(26)22(17)2/h4-13H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6039 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -4.75611	SlogP: 4.09452	Reactive groups: 0

Topological Properties
Globularity: 0.0709384	Sterimol/B1: 2.43513	Sterimol/B2: 2.88188	Sterimol/B3: 4.55496
Sterimol/B4: 9.48694	Sterimol/L: 14.6687

Surface and Volume Properties
Accessible surface: 581.07	Positive charged surface: 385.501	Negative charged surface: 195.569	Volume: 338.125
Hydrophobic surface: 509.742	Hydrophilic surface: 71.328

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.