MMsINC Database Search


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MMsINC code: MMs03641855

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

OC(=O)C1N(CCCC1)C(c1ccncc1)c1ncc(cc1)C

InChI:

InChI=1/C18H21N3O2/c1-13-5-6-15(20-12-13)17(14-7-9-19-10-8-14)21-11-3-2-4-16(21)18(22)23/h5-10,12,16-17H,2-4,11H2,1H3,(H,22,23)/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.29 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -1.57133	SlogP: 2.90902	Reactive groups: 0

Topological Properties
Globularity: 0.226663	Sterimol/B1: 2.91128	Sterimol/B2: 4.58625	Sterimol/B3: 4.89936
Sterimol/B4: 6.83844	Sterimol/L: 12.9117

Surface and Volume Properties
Accessible surface: 533.191	Positive charged surface: 402.855	Negative charged surface: 130.336	Volume: 305.625
Hydrophobic surface: 453.787	Hydrophilic surface: 79.404

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.