MMsINC Database Search


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MMsINC code: MMs00816989

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

O(C)c1cc(ccc1O)CN1CCN(CC1)c1ncccc1

InChI:

InChI=1/C17H21N3O2/c1-22-16-12-14(5-6-15(16)21)13-19-8-10-20(11-9-19)17-4-2-3-7-18-17/h2-7,12,21H,8-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.46 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -1.86847	SlogP: 2.3844	Reactive groups: 0

Topological Properties
Globularity: 0.113518	Sterimol/B1: 2.05723	Sterimol/B2: 2.13393	Sterimol/B3: 5.60256
Sterimol/B4: 7.04819	Sterimol/L: 16.1857

Surface and Volume Properties
Accessible surface: 563.007	Positive charged surface: 437.397	Negative charged surface: 125.61	Volume: 297
Hydrophobic surface: 476.244	Hydrophilic surface: 86.763

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00816990
CHEMBRIDGE-ZINC04978186