MMsINC Database Search


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MMsINC code: MMs02882905

Type: Neutral
Formula: C₁₄H₂₁N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc3n(c12)CCCN3CCCC)C

InChI:

InChI=1/C14H21N5O2/c1-4-5-7-18-8-6-9-19-10-11(15-13(18)19)16(2)14(21)17(3)12(10)20/h4-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1427 kcal/mol

Physical Properties
Molecular Weight: 291.355 g/mol	logS: -2.61229	SlogP: 1.8015	Reactive groups: 0

Topological Properties
Globularity: 0.0469769	Sterimol/B1: 2.90368	Sterimol/B2: 3.01992	Sterimol/B3: 3.19572
Sterimol/B4: 8.62818	Sterimol/L: 13.8415

Surface and Volume Properties
Accessible surface: 520.546	Positive charged surface: 427.046	Negative charged surface: 93.4994	Volume: 278.25
Hydrophobic surface: 391.238	Hydrophilic surface: 129.308

Pharmacophoric Properties
Hydrogen bond donors: 0	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.