MMsINC Database Search


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MMsINC code: MMs03478902

Type: Neutral
Formula: C₁₈H₂₃N₅O

SMILES:

O=C(NCc1cccnc1)C1CCCN(C1)c1nc(cc(n1)C)C

InChI:

InChI=1/C18H23N5O/c1-13-9-14(2)22-18(21-13)23-8-4-6-16(12-23)17(24)20-11-15-5-3-7-19-10-15/h3,5,7,9-10,16H,4,6,8,11-12H2,1-2H3,(H,20,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5675 kcal/mol

Physical Properties
Molecular Weight: 325.416 g/mol	logS: -2.43486	SlogP: 2.28764	Reactive groups: 0

Topological Properties
Globularity: 0.0694127	Sterimol/B1: 2.41374	Sterimol/B2: 2.55725	Sterimol/B3: 4.78864
Sterimol/B4: 9.27315	Sterimol/L: 15.9126

Surface and Volume Properties
Accessible surface: 615.601	Positive charged surface: 459.373	Negative charged surface: 156.228	Volume: 327.125
Hydrophobic surface: 533.4	Hydrophilic surface: 82.201

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.