MMsINC Database Search


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MMsINC code: MMs01847312

Type: Neutral
Formula: C₂₃H₃₀N₆O

SMILES:

O=C(N(CC)CC)C1CCN(CC1)c1ncnc2n(ncc12)-c1ccc(cc1C)C

InChI:

InChI=1/C23H30N6O/c1-5-27(6-2)23(30)18-9-11-28(12-10-18)21-19-14-26-29(22(19)25-15-24-21)20-8-7-16(3)13-17(20)4/h7-8,13-15,18H,5-6,9-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.019 kcal/mol

Physical Properties
Molecular Weight: 406.534 g/mol	logS: -4.95575	SlogP: 3.51714	Reactive groups: 0

Topological Properties
Globularity: 0.0577795	Sterimol/B1: 2.35475	Sterimol/B2: 3.82799	Sterimol/B3: 4.98643
Sterimol/B4: 7.67433	Sterimol/L: 20.7876

Surface and Volume Properties
Accessible surface: 705.817	Positive charged surface: 505.315	Negative charged surface: 196.557	Volume: 409.5
Hydrophobic surface: 569.052	Hydrophilic surface: 136.765

Pharmacophoric Properties
Hydrogen bond donors: 0	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.