MMsINC Database Search


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MMsINC code: MMs02663222

Type: Neutral
Formula: C₁₈H₂₃N₃O

SMILES:

O=C(Nc1nc(ccn1)C)C(C)c1ccc(cc1)CC(C)C

InChI:

InChI=1/C18H23N3O/c1-12(2)11-15-5-7-16(8-6-15)14(4)17(22)21-18-19-10-9-13(3)20-18/h5-10,12,14H,11H2,1-4H3,(H,19,20,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9131 kcal/mol

Physical Properties
Molecular Weight: 297.402 g/mol	logS: -5.45568	SlogP: 3.72569	Reactive groups: 0

Topological Properties
Globularity: 0.0432835	Sterimol/B1: 3.26986	Sterimol/B2: 3.71443	Sterimol/B3: 4.0979
Sterimol/B4: 6.10212	Sterimol/L: 17.871

Surface and Volume Properties
Accessible surface: 589.368	Positive charged surface: 411.956	Negative charged surface: 177.411	Volume: 311.5
Hydrophobic surface: 469.252	Hydrophilic surface: 120.116

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.