MMsINC Database Search


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MMsINC code: MMs03262313

Type: Neutral
Formula: C₂₀H₁₇N₃

SMILES:

n1nn(c2c1cccc2)C(c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C20H17N3/c1-15-11-13-17(14-12-15)20(16-7-3-2-4-8-16)23-19-10-6-5-9-18(19)21-22-23/h2-14,20H,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2641 kcal/mol

Physical Properties
Molecular Weight: 299.377 g/mol	logS: -5.06039	SlogP: 4.47292	Reactive groups: 0

Topological Properties
Globularity: 0.229196	Sterimol/B1: 2.53983	Sterimol/B2: 3.93727	Sterimol/B3: 4.07333
Sterimol/B4: 9.45648	Sterimol/L: 14.1987

Surface and Volume Properties
Accessible surface: 556.606	Positive charged surface: 288.818	Negative charged surface: 267.788	Volume: 303.875
Hydrophobic surface: 515.283	Hydrophilic surface: 41.323

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