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MMsINC code: MMs00838740

Type: Neutral
Formula: C₁₉H₂₅N₃O₂

SMILES:

O=C1N(CCc2c1n(c1c2cccc1)CC(O)CN1CCCC1)C

InChI:

InChI=1/C19H25N3O2/c1-20-11-8-16-15-6-2-3-7-17(15)22(18(16)19(20)24)13-14(23)12-21-9-4-5-10-21/h2-3,6-7,14,23H,4-5,8-13H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8642 kcal/mol

Physical Properties
Molecular Weight: 327.428 g/mol	logS: -2.19345	SlogP: 1.99247	Reactive groups: 0

Topological Properties
Globularity: 0.0692282	Sterimol/B1: 1.97944	Sterimol/B2: 3.66023	Sterimol/B3: 3.72152
Sterimol/B4: 10.5777	Sterimol/L: 14.9968

Surface and Volume Properties
Accessible surface: 585.439	Positive charged surface: 452.735	Negative charged surface: 127.237	Volume: 328.875
Hydrophobic surface: 537.593	Hydrophilic surface: 47.846

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

MMs00838741
CHEMDIV-ZINC00202097