MMsINC Database Search


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MMsINC code: MMs01820935

Type: Neutral
Formula: C₁₈H₂₈N₆O₃

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCC(C)C)N1CCN(CC1)C(=O)CC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9146 kcal/mol

Physical Properties
Molecular Weight: 376.461 g/mol	logS: -3.30744	SlogP: 1.5538	Reactive groups: 0

Topological Properties
Globularity: 0.102022	Sterimol/B1: 2.797	Sterimol/B2: 4.69778	Sterimol/B3: 6.39114
Sterimol/B4: 7.20926	Sterimol/L: 16.0087

Surface and Volume Properties
Accessible surface: 644.544	Positive charged surface: 492.31	Negative charged surface: 152.234	Volume: 360
Hydrophobic surface: 414.222	Hydrophilic surface: 230.322

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.