MMsINC Database Search


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MMsINC code: MMs01062970

Type: Neutral
Formula: C₁₈H₂₇N₃O₂

SMILES:

O=C1Nc2cc(ccc2NC1CC(C)C)C(=O)N(CCCC)C

InChI:

InChI=1/C18H27N3O2/c1-5-6-9-21(4)18(23)13-7-8-14-15(11-13)20-17(22)16(19-14)10-12(2)3/h7-8,11-12,16,19H,5-6,9-10H2,1-4H3,(H,20,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5691 kcal/mol

Physical Properties
Molecular Weight: 317.433 g/mol	logS: -4.17603	SlogP: 3.3374	Reactive groups: 0

Topological Properties
Globularity: 0.0808477	Sterimol/B1: 2.12143	Sterimol/B2: 4.26716	Sterimol/B3: 5.30452
Sterimol/B4: 5.88548	Sterimol/L: 18.111

Surface and Volume Properties
Accessible surface: 603.394	Positive charged surface: 432.196	Negative charged surface: 171.199	Volume: 327.125
Hydrophobic surface: 424.809	Hydrophilic surface: 178.585

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.