MMsINC Database Search


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MMsINC code: MMs00122224

Type: Neutral
Formula: C₁₆H₂₁N₇O

SMILES:

O(CCN(C#N)c1nc(nc(n1)NCC)NCC)c1ccccc1

InChI:

InChI=1/C16H21N7O/c1-3-18-14-20-15(19-4-2)22-16(21-14)23(12-17)10-11-24-13-8-6-5-7-9-13/h5-9H,3-4,10-11H2,1-2H3,(H2,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-49.5119 kcal/mol

Physical Properties
Molecular Weight: 327.392 g/mol	logS: -4.70822	SlogP: 2.10168	Reactive groups: 0

Topological Properties
Globularity: 0.119036	Sterimol/B1: 1.969	Sterimol/B2: 3.79142	Sterimol/B3: 5.18645
Sterimol/B4: 9.48224	Sterimol/L: 16.1258

Surface and Volume Properties
Accessible surface: 636.193	Positive charged surface: 443.445	Negative charged surface: 192.748	Volume: 322.75
Hydrophobic surface: 434.082	Hydrophilic surface: 202.111

Pharmacophoric Properties
Hydrogen bond donors: 2	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.