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MMsINC code: MMs01149262

Type: Neutral
Formula: C₁₈H₂₆N₄O

SMILES:

O=C(N1CCC(CC1)c1[nH]c2c(n1)cccc2)CCNCCC

InChI:

InChI=1/C18H26N4O/c1-2-10-19-11-7-17(23)22-12-8-14(9-13-22)18-20-15-5-3-4-6-16(15)21-18/h3-6,14,19H,2,7-13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.864 kcal/mol

Physical Properties
Molecular Weight: 314.433 g/mol	logS: -2.34279	SlogP: 2.6586	Reactive groups: 0

Topological Properties
Globularity: 0.0324483	Sterimol/B1: 2.97363	Sterimol/B2: 3.32277	Sterimol/B3: 3.81938
Sterimol/B4: 6.2988	Sterimol/L: 21.0516

Surface and Volume Properties
Accessible surface: 621.212	Positive charged surface: 454.28	Negative charged surface: 166.932	Volume: 326.375
Hydrophobic surface: 510.94	Hydrophilic surface: 110.272

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01149263
COMGENEX-ZINC04586832