MMsINC Database Search


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MMsINC code: MMs00846243

Type: Neutral
Formula: C₂₂H₂₃N₃

SMILES:

n1c2cc(NCc3c4c(ccc3)cccc4)ccc2n(c1)C(C)(C)C

InChI:

InChI=1/C22H23N3/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/h4-13,15,23H,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2874 kcal/mol

Physical Properties
Molecular Weight: 329.447 g/mol	logS: -6.12246	SlogP: 6.1345	Reactive groups: 0

Topological Properties
Globularity: 0.0605129	Sterimol/B1: 3.8961	Sterimol/B2: 4.08212	Sterimol/B3: 4.52339
Sterimol/B4: 5.20716	Sterimol/L: 17.9178

Surface and Volume Properties
Accessible surface: 603.245	Positive charged surface: 362.851	Negative charged surface: 232.705	Volume: 345.125
Hydrophobic surface: 505.415	Hydrophilic surface: 97.83

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.