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MMsINC code: MMs01354393

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(NCC(N(C)C)c1ccccc1)c1nc2c(cc1)cccc2

InChI:

InChI=1/C20H21N3O/c1-23(2)19(16-9-4-3-5-10-16)14-21-20(24)18-13-12-15-8-6-7-11-17(15)22-18/h3-13,19H,14H2,1-2H3,(H,21,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.79 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -3.93826	SlogP: 3.363	Reactive groups: 0

Topological Properties
Globularity: 0.054001	Sterimol/B1: 2.29831	Sterimol/B2: 4.0464	Sterimol/B3: 5.46003
Sterimol/B4: 5.59488	Sterimol/L: 18.1576

Surface and Volume Properties
Accessible surface: 594.181	Positive charged surface: 383.215	Negative charged surface: 205.83	Volume: 324
Hydrophobic surface: 529.003	Hydrophilic surface: 65.178

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

MMs01354394
ENAMINE-ZINC03293176