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MMsINC code: MMs01131675

Type: Neutral
Formula: C₂₂H₂₇N₃O

SMILES:

O=C1N(C(=Nc2c1cccc2)C(NCCCC)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C22H27N3O/c1-5-6-13-23-17(4)21-24-20-10-8-7-9-19(20)22(26)25(21)18-12-11-15(2)16(3)14-18/h7-12,14,17,23H,5-6,13H2,1-4H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2158 kcal/mol

Physical Properties
Molecular Weight: 349.478 g/mol	logS: -5.99551	SlogP: 4.77204	Reactive groups: 0

Topological Properties
Globularity: 0.142372	Sterimol/B1: 3.59882	Sterimol/B2: 4.80798	Sterimol/B3: 6.84241
Sterimol/B4: 8.245	Sterimol/L: 14.7216

Surface and Volume Properties
Accessible surface: 654.921	Positive charged surface: 430.111	Negative charged surface: 224.81	Volume: 368.375
Hydrophobic surface: 565.814	Hydrophilic surface: 89.107

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01131676
COMGENEX-ZINC04346429