MMsINC Database Search


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MMsINC code: MMs03158405

Type: Neutral
Formula: C₁₄H₂₁N₅O

SMILES:

O=C(Nc1cc2nnn(c2cc1)C)N(CCC)CCC

InChI:

InChI=1/C14H21N5O/c1-4-8-19(9-5-2)14(20)15-11-6-7-13-12(10-11)16-17-18(13)3/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1761 kcal/mol

Physical Properties
Molecular Weight: 275.356 g/mol	logS: -2.04595	SlogP: 2.9814	Reactive groups: 0

Topological Properties
Globularity: 0.0651031	Sterimol/B1: 2.13338	Sterimol/B2: 3.09561	Sterimol/B3: 4.00568
Sterimol/B4: 8.70234	Sterimol/L: 15.7731

Surface and Volume Properties
Accessible surface: 545.69	Positive charged surface: 370.214	Negative charged surface: 175.476	Volume: 280.125
Hydrophobic surface: 413.96	Hydrophilic surface: 131.73

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.