MMsINC Database Search


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MMsINC code: MMs01648212

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O=C(NCCNC(=O)C)c1ccccc1Nc1cccc(C)c1C

InChI:

InChI=1/C19H23N3O2/c1-13-7-6-10-17(14(13)2)22-18-9-5-4-8-16(18)19(24)21-12-11-20-15(3)23/h4-10,22H,11-12H2,1-3H3,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.777 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -3.96565	SlogP: 2.91294	Reactive groups: 0

Topological Properties
Globularity: 0.0932938	Sterimol/B1: 2.31629	Sterimol/B2: 4.06353	Sterimol/B3: 4.60222
Sterimol/B4: 10.5819	Sterimol/L: 15.9714

Surface and Volume Properties
Accessible surface: 612.101	Positive charged surface: 393.154	Negative charged surface: 218.947	Volume: 329.375
Hydrophobic surface: 521.836	Hydrophilic surface: 90.265

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.