MMsINC Database Search


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MMsINC code: MMs00781090

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

O=C1N(CC(C1)C(=O)N1CCC(CC1)C(=O)N)c1ccc(cc1)C

InChI:

InChI=1/C18H23N3O3/c1-12-2-4-15(5-3-12)21-11-14(10-16(21)22)18(24)20-8-6-13(7-9-20)17(19)23/h2-5,13-14H,6-11H2,1H3,(H2,19,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2003 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -2.39614	SlogP: 1.07182	Reactive groups: 0

Topological Properties
Globularity: 0.0441894	Sterimol/B1: 2.67306	Sterimol/B2: 3.63292	Sterimol/B3: 4.30375
Sterimol/B4: 4.39912	Sterimol/L: 18.7676

Surface and Volume Properties
Accessible surface: 578.768	Positive charged surface: 386.442	Negative charged surface: 192.326	Volume: 317.25
Hydrophobic surface: 416.766	Hydrophilic surface: 162.002

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.