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MMsINC code: MMs01036846

Type: Neutral
Formula: C₂₄H₃₃N₅O

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cc(cc1)C)CCCN1CCN(CC1)C1CCCCC1

InChI:

InChI=1/C24H33N5O/c1-18-8-9-21-20(16-18)22-23(26-21)24(30)29(17-25-22)11-5-10-27-12-14-28(15-13-27)19-6-3-2-4-7-19/h8-9,16-17,19,26H,2-7,10-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2478 kcal/mol

Physical Properties
Molecular Weight: 407.562 g/mol	logS: -4.51601	SlogP: 3.93232	Reactive groups: 0

Topological Properties
Globularity: 0.0521738	Sterimol/B1: 2.337	Sterimol/B2: 2.98254	Sterimol/B3: 5.38265
Sterimol/B4: 7.59513	Sterimol/L: 21.1269

Surface and Volume Properties
Accessible surface: 725.819	Positive charged surface: 545.141	Negative charged surface: 175.049	Volume: 413
Hydrophobic surface: 624.259	Hydrophilic surface: 101.56

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01036847
CHEMDIV-ZINC06809322