MMsINC Database Search


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MMsINC code: MMs01938027

Type: Neutral
Formula: C₁₇H₂₁N₃O₃

SMILES:

O(C)c1cc2[nH]c(cc2cc1)C(=O)NCCCN1CCCC1=O

InChI:

InChI=1/C17H21N3O3/c1-23-13-6-5-12-10-15(19-14(12)11-13)17(22)18-7-3-9-20-8-2-4-16(20)21/h5-6,10-11,19H,2-4,7-9H2,1H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9592 kcal/mol

Physical Properties
Molecular Weight: 315.373 g/mol	logS: -2.52509	SlogP: 1.9188	Reactive groups: 0

Topological Properties
Globularity: 0.0224322	Sterimol/B1: 2.43864	Sterimol/B2: 3.36228	Sterimol/B3: 4.04209
Sterimol/B4: 6.84756	Sterimol/L: 19.3079

Surface and Volume Properties
Accessible surface: 605.761	Positive charged surface: 421.485	Negative charged surface: 178.313	Volume: 306.875
Hydrophobic surface: 482.109	Hydrophilic surface: 123.652

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.