MMsINC Database Search


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MMsINC code: MMs02891553

Type: Neutral
Formula: C₁₇H₂₃N₃O₂

SMILES:

O=C1NC(Cc2c3c(N(C)C1C(C)C)cccc3[nH]c2)CO

InChI:

InChI=1/C17H23N3O2/c1-10(2)16-17(22)19-12(9-21)7-11-8-18-13-5-4-6-14(15(11)13)20(16)3/h4-6,8,10,12,16,18,21H,7,9H2,1-3H3,(H,19,22)/t12-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=234.272 kcal/mol

Physical Properties
Molecular Weight: 301.39 g/mol	logS: -2.48684	SlogP: 1.66187	Reactive groups: 0

Topological Properties
Globularity: 0.20526	Sterimol/B1: 4.21894	Sterimol/B2: 4.3745	Sterimol/B3: 4.81515
Sterimol/B4: 5.03109	Sterimol/L: 11.96

Surface and Volume Properties
Accessible surface: 483.485	Positive charged surface: 348.851	Negative charged surface: 132.039	Volume: 293
Hydrophobic surface: 333.514	Hydrophilic surface: 149.971

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.