MMsINC Database Search


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MMsINC code: MMs00191319

Type: Neutral
Formula: C₁₄H₂₂N₆O₂

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CCN1CCN(CC1)C)C

InChI:

InChI=1/C14H22N6O2/c1-16-4-6-19(7-5-16)8-9-20-10-15-12-11(20)13(21)18(3)14(22)17(12)2/h10H,4-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5255 kcal/mol

Physical Properties
Molecular Weight: 306.37 g/mol	logS: -0.63295	SlogP: 0.0387	Reactive groups: 0

Topological Properties
Globularity: 0.0522313	Sterimol/B1: 3.139	Sterimol/B2: 3.46646	Sterimol/B3: 3.86157
Sterimol/B4: 6.17026	Sterimol/L: 16.4428

Surface and Volume Properties
Accessible surface: 539.139	Positive charged surface: 483.818	Negative charged surface: 55.3212	Volume: 290.375
Hydrophobic surface: 450.879	Hydrophilic surface: 88.26

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

MMs00191320
ASINEX-ZINC00848841