MMsINC Database Search


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MMsINC code: MMs00963611

Type: Neutral
Formula: C₂₁H₂₆N₂OS

SMILES:

S1CCN(c2cc(ccc12)C(=O)NC(CC)C)Cc1ccc(cc1)C

InChI:

InChI=1/C21H26N2OS/c1-4-16(3)22-21(24)18-9-10-20-19(13-18)23(11-12-25-20)14-17-7-5-15(2)6-8-17/h5-10,13,16H,4,11-12,14H2,1-3H3,(H,22,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.072 kcal/mol

Physical Properties
Molecular Weight: 354.518 g/mol	logS: -5.72667	SlogP: 4.90202	Reactive groups: 0

Topological Properties
Globularity: 0.0563455	Sterimol/B1: 2.02798	Sterimol/B2: 3.87446	Sterimol/B3: 5.571
Sterimol/B4: 6.74228	Sterimol/L: 18.4076

Surface and Volume Properties
Accessible surface: 641.122	Positive charged surface: 409.75	Negative charged surface: 231.372	Volume: 360.25
Hydrophobic surface: 518.823	Hydrophilic surface: 122.299

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.