MMsINC Database Search


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MMsINC code: MMs01152415

Type: Neutral
Formula: C₁₈H₂₃N₅O₂

SMILES:

O=C(N(CC(C)C)CCC(=O)NCc1ncccc1)c1nccnc1

InChI:

InChI=1/C18H23N5O2/c1-14(2)13-23(18(25)16-12-19-8-9-21-16)10-6-17(24)22-11-15-5-3-4-7-20-15/h3-5,7-9,12,14H,6,10-11,13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9383 kcal/mol

Physical Properties
Molecular Weight: 341.415 g/mol	logS: -0.50958	SlogP: 1.9427	Reactive groups: 0

Topological Properties
Globularity: 0.0662241	Sterimol/B1: 2.41755	Sterimol/B2: 2.79544	Sterimol/B3: 4.27512
Sterimol/B4: 9.26984	Sterimol/L: 17.2376

Surface and Volume Properties
Accessible surface: 617.436	Positive charged surface: 451.636	Negative charged surface: 165.8	Volume: 338.125
Hydrophobic surface: 471.251	Hydrophilic surface: 146.185

Pharmacophoric Properties
Hydrogen bond donors: 1	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.