MMsINC Database Search


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MMsINC code: MMs03132450

Type: Neutral
Formula: C₂₂H₂₁N₃

SMILES:

n1c2cc(\N=C\c3c4c(ccc3)cccc4)ccc2n(c1)C(C)(C)C

InChI:

InChI=1/C22H21N3/c1-22(2,3)25-15-24-20-13-18(11-12-21(20)25)23-14-17-9-6-8-16-7-4-5-10-19(16)17/h4-15H,1-3H3/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8665 kcal/mol

Physical Properties
Molecular Weight: 327.431 g/mol	logS: -6.48284	SlogP: 6.0066	Reactive groups: 0

Topological Properties
Globularity: 0.0373648	Sterimol/B1: 3.04005	Sterimol/B2: 4.00106	Sterimol/B3: 4.30998
Sterimol/B4: 5.34506	Sterimol/L: 17.873

Surface and Volume Properties
Accessible surface: 603.684	Positive charged surface: 355.563	Negative charged surface: 236.254	Volume: 339.5
Hydrophobic surface: 508.25	Hydrophilic surface: 95.434

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.