MMsINC Database Search


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MMsINC code: MMs02297683

Type: Neutral
Formula: C₂₁H₂₆N₂O

SMILES:

O(C(c1ccccc1)c1ccccc1)CCN1CC2NC(CC2)C1

InChI:

InChI=1/C21H26N2O/c1-3-7-17(8-4-1)21(18-9-5-2-6-10-18)24-14-13-23-15-19-11-12-20(16-23)22-19/h1-10,19-22H,11-16H2/t19-,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.597 kcal/mol

Physical Properties
Molecular Weight: 322.452 g/mol	logS: -3.63503	SlogP: 3.3243	Reactive groups: 0

Topological Properties
Globularity: 0.160287	Sterimol/B1: 2.52186	Sterimol/B2: 3.49865	Sterimol/B3: 4.16738
Sterimol/B4: 8.64172	Sterimol/L: 14.7301

Surface and Volume Properties
Accessible surface: 586.555	Positive charged surface: 417.272	Negative charged surface: 169.284	Volume: 340.5
Hydrophobic surface: 555.166	Hydrophilic surface: 31.389

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02297684
NCID-ZINC01660242