MMsINC Database Search


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MMsINC code: MMs02384159

Type: Neutral
Formula: C₂₆H₃₁N₃

SMILES:

N(CC)(CC)c1ccc(cc1C)C(c1ccc(NCC)cc1)=C1C=CC(=N)C=C1

InChI:

InChI=1/C26H31N3/c1-5-28-24-15-10-21(11-16-24)26(20-8-13-23(27)14-9-20)22-12-17-25(19(4)18-22)29(6-2)7-3/h8-18,27-28H,5-7H2,1-4H3/b26-20-,27-23-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.935 kcal/mol

Physical Properties
Molecular Weight: 385.555 g/mol	logS: -6.52335	SlogP: 6.03798	Reactive groups: 0

Topological Properties
Globularity: 0.0956852	Sterimol/B1: 3.33836	Sterimol/B2: 3.46909	Sterimol/B3: 4.55839
Sterimol/B4: 11.4346	Sterimol/L: 17.3568

Surface and Volume Properties
Accessible surface: 710.52	Positive charged surface: 470.869	Negative charged surface: 236.093	Volume: 418.375
Hydrophobic surface: 549.315	Hydrophilic surface: 161.205

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.