MMsINC Database Search


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MMsINC code: MMs00841957

Type: Neutral
Formula: C₁₅H₂₄N₆O₂

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CCCN1CCN(CC1)C)C

InChI:

InChI=1/C15H24N6O2/c1-17-7-9-20(10-8-17)5-4-6-21-11-16-13-12(21)14(22)19(3)15(23)18(13)2/h11H,4-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.7251 kcal/mol

Physical Properties
Molecular Weight: 320.397 g/mol	logS: -0.83472	SlogP: 0.4288	Reactive groups: 0

Topological Properties
Globularity: 0.0919195	Sterimol/B1: 2.53188	Sterimol/B2: 3.49241	Sterimol/B3: 5.18978
Sterimol/B4: 6.3697	Sterimol/L: 17.1941

Surface and Volume Properties
Accessible surface: 579.627	Positive charged surface: 517.273	Negative charged surface: 62.3541	Volume: 310.375
Hydrophobic surface: 486.565	Hydrophilic surface: 93.062

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs00841958
CHEMDIV-ZINC00216573