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MMsINC code: MMs02821781

Type: Neutral
Formula: C₂₃H₂₆N₄O

SMILES:

O=C(NCCN1CC2N(Cc3[nH]c4c(c3C2)cccc4)CC1)c1ccccc1

InChI:

InChI=1/C23H26N4O/c28-23(17-6-2-1-3-7-17)24-10-11-26-12-13-27-16-22-20(14-18(27)15-26)19-8-4-5-9-21(19)25-22/h1-9,18,25H,10-16H2,(H,24,28)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.194 kcal/mol

Physical Properties
Molecular Weight: 374.488 g/mol	logS: -3.87022	SlogP: 2.90657	Reactive groups: 0

Topological Properties
Globularity: 0.0123523	Sterimol/B1: 3.05257	Sterimol/B2: 3.08228	Sterimol/B3: 3.56065
Sterimol/B4: 5.74814	Sterimol/L: 22.5142

Surface and Volume Properties
Accessible surface: 666.862	Positive charged surface: 446.355	Negative charged surface: 215.405	Volume: 375.875
Hydrophobic surface: 584.366	Hydrophilic surface: 82.496

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02821782
PUBCHEM-ZINC01841578