MMsINC Database Search


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MMsINC code: MMs00969209

Type: Neutral
Formula: C₂₁H₂₁N₃O

SMILES:

O=C1NC(c2c1[nH]nc2-c1ccc(cc1)C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C21H21N3O/c1-12(2)14-8-10-15(11-9-14)18-17-19(16-6-4-13(3)5-7-16)23-24-20(17)21(25)22-18/h4-12,18H,1-3H3,(H,22,25)(H,23,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2689 kcal/mol

Physical Properties
Molecular Weight: 331.419 g/mol	logS: -6.38373	SlogP: 4.43682	Reactive groups: 0

Topological Properties
Globularity: 0.115238	Sterimol/B1: 2.03158	Sterimol/B2: 3.3827	Sterimol/B3: 3.92487
Sterimol/B4: 11.1672	Sterimol/L: 14.3039

Surface and Volume Properties
Accessible surface: 580.977	Positive charged surface: 354.658	Negative charged surface: 226.319	Volume: 332.375
Hydrophobic surface: 394.66	Hydrophilic surface: 186.317

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.