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MMsINC code: MMs03299519

Type: Neutral
Formula: C₂₁H₂₆N₄O

SMILES:

OCCN1CCN(CC1)C(c1c2c([nH]c1C)cccc2)c1ncccc1

InChI:

InChI=1/C21H26N4O/c1-16-20(17-6-2-3-7-18(17)23-16)21(19-8-4-5-9-22-19)25-12-10-24(11-13-25)14-15-26/h2-9,21,23,26H,10-15H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.42 kcal/mol

Physical Properties
Molecular Weight: 350.466 g/mol	logS: -2.36649	SlogP: 2.66612	Reactive groups: 0

Topological Properties
Globularity: 0.28205	Sterimol/B1: 2.24805	Sterimol/B2: 5.59637	Sterimol/B3: 6.11346
Sterimol/B4: 7.97842	Sterimol/L: 14.0415

Surface and Volume Properties
Accessible surface: 604.482	Positive charged surface: 443.704	Negative charged surface: 159.403	Volume: 357.125
Hydrophobic surface: 526.791	Hydrophilic surface: 77.691

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03299520
PUBCHEM-ZINC05530108