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MMsINC code: MMs01036833

Type: Neutral
Formula: C₂₄H₂₆N₄O

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cccc1)CCN1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C24H26N4O/c29-24-23-22(20-8-4-5-9-21(20)26-23)25-17-28(24)15-14-27-12-10-19(11-13-27)16-18-6-2-1-3-7-18/h1-9,17,19,26H,10-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1156 kcal/mol

Physical Properties
Molecular Weight: 386.499 g/mol	logS: -5.09398	SlogP: 4.23817	Reactive groups: 0

Topological Properties
Globularity: 0.0370337	Sterimol/B1: 2.43385	Sterimol/B2: 3.53164	Sterimol/B3: 3.70604
Sterimol/B4: 7.05341	Sterimol/L: 20.8332

Surface and Volume Properties
Accessible surface: 684.257	Positive charged surface: 449.329	Negative charged surface: 229.065	Volume: 388
Hydrophobic surface: 585.297	Hydrophilic surface: 98.96

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01036834
CHEMDIV-ZINC06809314