MMsINC Database Search


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MMsINC code: MMs02255614

Type: Neutral
Formula: C₁₄H₂₃N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)C)NCCCCCC)C

InChI:

InChI=1/C14H23N5O2/c1-5-6-7-8-9-15-13-16-11-10(17(13)2)12(20)19(4)14(21)18(11)3/h5-9H2,1-4H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-23.3369 kcal/mol

Physical Properties
Molecular Weight: 293.371 g/mol	logS: -3.16117	SlogP: 2.4133	Reactive groups: 0

Topological Properties
Globularity: 0.0147844	Sterimol/B1: 2.5145	Sterimol/B2: 2.51596	Sterimol/B3: 4.94679
Sterimol/B4: 5.08461	Sterimol/L: 18.8551

Surface and Volume Properties
Accessible surface: 574.969	Positive charged surface: 480.352	Negative charged surface: 94.6161	Volume: 295.875
Hydrophobic surface: 437.668	Hydrophilic surface: 137.301

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.