MMsINC Database Search


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MMsINC code: MMs00880355

Type: Neutral
Formula: C₂₄H₂₇N₃O₂

SMILES:

OC1(CCCCC1)C#Cc1ccc(cc1)C(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C24H27N3O2/c28-23(27-18-16-26(17-19-27)22-6-2-5-15-25-22)21-9-7-20(8-10-21)11-14-24(29)12-3-1-4-13-24/h2,5-10,15,29H,1,3-4,12-13,16-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.464 kcal/mol

Physical Properties
Molecular Weight: 389.499 g/mol	logS: -4.51913	SlogP: 3.09071	Reactive groups: 0

Topological Properties
Globularity: 0.0465989	Sterimol/B1: 3.6232	Sterimol/B2: 3.70869	Sterimol/B3: 3.91072
Sterimol/B4: 7.2706	Sterimol/L: 19.514

Surface and Volume Properties
Accessible surface: 698.792	Positive charged surface: 493.64	Negative charged surface: 205.152	Volume: 392
Hydrophobic surface: 597.058	Hydrophilic surface: 101.734

Pharmacophoric Properties
Hydrogen bond donors: 1	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.