MMsINC Database Search


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MMsINC code: MMs00842644

Type: Neutral
Formula: C₁₈H₂₅N₃O₂

SMILES:

o1c2c(nc1N1CC(CCC1)C(=O)NCCC(C)C)cccc2

InChI:

InChI=1/C18H25N3O2/c1-13(2)9-10-19-17(22)14-6-5-11-21(12-14)18-20-15-7-3-4-8-16(15)23-18/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3,(H,19,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1811 kcal/mol

Physical Properties
Molecular Weight: 315.417 g/mol	logS: -4.58489	SlogP: 3.2065	Reactive groups: 0

Topological Properties
Globularity: 0.0450908	Sterimol/B1: 2.05357	Sterimol/B2: 4.82588	Sterimol/B3: 4.82859
Sterimol/B4: 7.43194	Sterimol/L: 17.1804

Surface and Volume Properties
Accessible surface: 609.986	Positive charged surface: 435.838	Negative charged surface: 174.148	Volume: 320.875
Hydrophobic surface: 482.682	Hydrophilic surface: 127.304

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.