MMsINC Database Search


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MMsINC code: MMs01737151

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

OC=1c2c(N(CC)C(=O)C=1C(=O)NCCN(C)C)cccc2

InChI:

InChI=1/C16H21N3O3/c1-4-19-12-8-6-5-7-11(12)14(20)13(16(19)22)15(21)17-9-10-18(2)3/h5-8,20H,4,9-10H2,1-3H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.526 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -2.19054	SlogP: 1	Reactive groups: 0

Topological Properties
Globularity: 0.0526678	Sterimol/B1: 2.3045	Sterimol/B2: 3.2238	Sterimol/B3: 4.09061
Sterimol/B4: 8.00535	Sterimol/L: 16.494

Surface and Volume Properties
Accessible surface: 561.876	Positive charged surface: 407.018	Negative charged surface: 154.857	Volume: 295.375
Hydrophobic surface: 434.765	Hydrophilic surface: 127.111

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01737152
IBS-ZINC00487599