MMsINC Database Search


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MMsINC code: MMs02198995

Type: Neutral
Formula: C₁₈H₂₈N₆O₃

SMILES:

O=C1N(CC(=O)N)C(=O)N(c2nc(n(c12)CCC(C)C)N1CCCCC1)C

InChI:

InChI=1/C18H28N6O3/c1-12(2)7-10-23-14-15(20-17(23)22-8-5-4-6-9-22)21(3)18(27)24(16(14)26)11-13(19)25/h12H,4-11H2,1-3H3,(H2,19,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9484 kcal/mol

Physical Properties
Molecular Weight: 376.461 g/mol	logS: -3.80961	SlogP: 1.6832	Reactive groups: 0

Topological Properties
Globularity: 0.104127	Sterimol/B1: 2.66578	Sterimol/B2: 2.72499	Sterimol/B3: 4.67218
Sterimol/B4: 10.5585	Sterimol/L: 16.316

Surface and Volume Properties
Accessible surface: 643.862	Positive charged surface: 498.428	Negative charged surface: 145.434	Volume: 362
Hydrophobic surface: 420.865	Hydrophilic surface: 222.997

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: no related molecules available.