MMsINC Database Search


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MMsINC code: MMs01167982

Type: Neutral
Formula: C₂₁H₂₆N₄O

SMILES:

O=C1N(C(=Nc2c1cccc2)C(NCCN(C)C)C)c1ccc(cc1)C

InChI:

InChI=1/C21H26N4O/c1-15-9-11-17(12-10-15)25-20(16(2)22-13-14-24(3)4)23-19-8-6-5-7-18(19)21(25)26/h5-12,16,22H,13-14H2,1-4H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.737 kcal/mol

Physical Properties
Molecular Weight: 350.466 g/mol	logS: -4.37528	SlogP: 3.22512	Reactive groups: 0

Topological Properties
Globularity: 0.127104	Sterimol/B1: 2.07	Sterimol/B2: 3.38799	Sterimol/B3: 4.59998
Sterimol/B4: 12.538	Sterimol/L: 15.9185

Surface and Volume Properties
Accessible surface: 648.995	Positive charged surface: 459.237	Negative charged surface: 189.757	Volume: 363.25
Hydrophobic surface: 579.264	Hydrophilic surface: 69.731

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01167983
COMGENEX-ZINC04915312