MMsINC Database Search


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MMsINC code: MMs03323470

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O1c2c(C3N(N=C(C3)c3ccc(OCC)cc3)C1c1ccncc1)cccc2

InChI:

InChI=1/C23H21N3O2/c1-2-27-18-9-7-16(8-10-18)20-15-21-19-5-3-4-6-22(19)28-23(26(21)25-20)17-11-13-24-14-12-17/h3-14,21,23H,2,15H2,1H3/t21-,23+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.127 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -4.32339	SlogP: 4.9136	Reactive groups: 0

Topological Properties
Globularity: 0.0569468	Sterimol/B1: 3.61667	Sterimol/B2: 3.73333	Sterimol/B3: 5.34596
Sterimol/B4: 6.12244	Sterimol/L: 19.0135

Surface and Volume Properties
Accessible surface: 649.137	Positive charged surface: 437.339	Negative charged surface: 211.797	Volume: 363.5
Hydrophobic surface: 575.629	Hydrophilic surface: 73.508

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.