MMsINC Database Search


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MMsINC code: MMs01916031

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O=C1N(C)C(=O)N=C2N(c3c(C=C12)cccc3)c1ccc(cc1)CC

InChI:

InChI=1/C20H17N3O2/c1-3-13-8-10-15(11-9-13)23-17-7-5-4-6-14(17)12-16-18(23)21-20(25)22(2)19(16)24/h4-12H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0518 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -5.68525	SlogP: 3.77457	Reactive groups: 0

Topological Properties
Globularity: 0.061209	Sterimol/B1: 3.62247	Sterimol/B2: 3.62485	Sterimol/B3: 4.59883
Sterimol/B4: 8.54876	Sterimol/L: 14.5995

Surface and Volume Properties
Accessible surface: 569.75	Positive charged surface: 361.178	Negative charged surface: 208.572	Volume: 316.75
Hydrophobic surface: 452.131	Hydrophilic surface: 117.619

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.