MMsINC Database Search


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MMsINC code: MMs00325379

Type: Neutral
Formula: C₁₄H₂₃N₅O₄

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCO)NCCCOC(C)C)C

InChI:

InChI=1/C14H23N5O4/c1-9(2)23-8-4-5-15-13-16-11-10(19(13)6-7-20)12(21)17-14(22)18(11)3/h9,20H,4-8H2,1-3H3,(H,15,16)(H,17,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.4578 kcal/mol

Physical Properties
Molecular Weight: 325.369 g/mol	logS: -1.98881	SlogP: 0.6684	Reactive groups: 0

Topological Properties
Globularity: 0.0348441	Sterimol/B1: 2.43181	Sterimol/B2: 4.10448	Sterimol/B3: 5.99222
Sterimol/B4: 6.06214	Sterimol/L: 17.4296

Surface and Volume Properties
Accessible surface: 610.635	Positive charged surface: 471.747	Negative charged surface: 138.888	Volume: 305.5
Hydrophobic surface: 357.46	Hydrophilic surface: 253.175

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.