MMsINC Database Search


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MMsINC code: MMs00140001

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O=C1CCCc2c1n(c1c2cc(cc1)C)CC(O)Cn1ccnc1C

InChI:

InChI=1/C20H23N3O2/c1-13-6-7-18-17(10-13)16-4-3-5-19(25)20(16)23(18)12-15(24)11-22-9-8-21-14(22)2/h6-10,15,24H,3-5,11-12H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2535 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -2.85042	SlogP: 3.56751	Reactive groups: 0

Topological Properties
Globularity: 0.0811509	Sterimol/B1: 2.4842	Sterimol/B2: 2.8313	Sterimol/B3: 4.2549
Sterimol/B4: 9.43286	Sterimol/L: 14.4965

Surface and Volume Properties
Accessible surface: 590.152	Positive charged surface: 396.405	Negative charged surface: 188.118	Volume: 336.875
Hydrophobic surface: 515.502	Hydrophilic surface: 74.65

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: no related molecules available.