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MMsINC code: MMs00542622

Type: Neutral
Formula: C₂₀H₂₆N₄O₃

SMILES:

OCCN1CCN(CC1)c1cc(NC(C)c2ccccc2)c([N+](=O)[O-])cc1

InChI:

InChI=1/C20H26N4O3/c1-16(17-5-3-2-4-6-17)21-19-15-18(7-8-20(19)24(26)27)23-11-9-22(10-12-23)13-14-25/h2-8,15-16,21,25H,9-14H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.944 kcal/mol

Physical Properties
Molecular Weight: 370.453 g/mol	logS: -3.83828	SlogP: 2.9777	Reactive groups: 0

Topological Properties
Globularity: 0.0634887	Sterimol/B1: 1.969	Sterimol/B2: 5.37993	Sterimol/B3: 6.02784
Sterimol/B4: 6.4052	Sterimol/L: 17.1899

Surface and Volume Properties
Accessible surface: 641.516	Positive charged surface: 422.123	Negative charged surface: 219.393	Volume: 357
Hydrophobic surface: 483.509	Hydrophilic surface: 158.007

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

MMs00542623
CHEMBLOCK-ZINC04117524