MMsINC Database Search


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MMsINC code: MMs02690580

Type: Neutral
Formula: C₂₁H₁₇N₃

SMILES:

n1c(c2cc(ccc2nc1-c1ccccc1)C)-c1cc(N)ccc1

InChI:

InChI=1/C21H17N3/c1-14-10-11-19-18(12-14)20(16-8-5-9-17(22)13-16)24-21(23-19)15-6-3-2-4-7-15/h2-13H,22H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1291 kcal/mol

Physical Properties
Molecular Weight: 311.388 g/mol	logS: -7.41006	SlogP: 4.85442	Reactive groups: 0

Topological Properties
Globularity: 0.0397042	Sterimol/B1: 2.81237	Sterimol/B2: 3.10514	Sterimol/B3: 3.52755
Sterimol/B4: 9.91001	Sterimol/L: 14.4681

Surface and Volume Properties
Accessible surface: 575.242	Positive charged surface: 329.573	Negative charged surface: 233.753	Volume: 312.375
Hydrophobic surface: 482.482	Hydrophilic surface: 92.76

Pharmacophoric Properties
Hydrogen bond donors: 1	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.